PubChemLite - 2-chloro-4-{[(1r,3z,7s,7as)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1h-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile (C15H13ClF3N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1Cl)C#N)N=C2N3CC[C@@H]([C@H]3[C@@H](O2)C(F)(F)F)O

InChI

InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12-,13+/m0/s1

InChIKey

KALFKWQLCWAXJO-WCFLWFBJSA-N

Compound name

4-[[(1R,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.07213	177.2
[M+Na]+	382.05407	189.5
[M-H]-	358.05757	179.3
[M+NH4]+	377.09867	191.3
[M+K]+	398.02801	182.3
[M+H-H2O]+	342.06211	162.8
[M+HCOO]-	404.06305	185.7
[M+CH3COO]-	418.07870	222.6
[M+Na-2H]-	380.03952	175.7
[M]+	359.06430	170.7
[M]-	359.06540	170.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.07213

177.2

[M+Na]+

382.05407

189.5

[M-H]-

358.05757

179.3

[M+NH4]+

377.09867

191.3

[M+K]+

398.02801

182.3

[M+H-H2O]+

342.06211

162.8

[M+HCOO]-

404.06305

185.7

[M+CH3COO]-

418.07870

222.6

[M+Na-2H]-

380.03952

175.7

[M]+

359.06430

170.7

[M]-

359.06540

170.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-chloro-4-{[(1r,3z,7s,7as)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1h-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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