PubChemLite - 4-{[(1r,2s)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile (C18H16F3N3O5)

Structural Information

Molecular Formula

SMILES

C[C@](COC1=CC=C(C=C1)[N+](=O)[O-])([C@H](NC2=CC(=C(C=C2)C#N)C(F)(F)F)O)O

InChI

InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1

InChIKey

INVUBEGZQHQAMY-SJORKVTESA-N

Compound name

4-[[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino]-2-(trifluoromethyl)benzonitrile

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]+	412.11150	195.0
[M+Na]+	434.09344	200.6
[M-H]-	410.09694	193.9
[M+NH4]+	429.13804	201.3
[M+K]+	450.06738	193.1
[M+H-H2O]+	394.10148	182.7
[M+HCOO]-	456.10242	206.9
[M+CH3COO]-	470.11807	223.7
[M+Na-2H]-	432.07889	198.3
[M]+	411.10367	184.6
[M]-	411.10477	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.11150

195.0

[M+Na]+

434.09344

200.6

[M-H]-

410.09694

193.9

[M+NH4]+

429.13804

201.3

[M+K]+

450.06738

193.1

[M+H-H2O]+

394.10148

182.7

[M+HCOO]-

456.10242

206.9

[M+CH3COO]-

470.11807

223.7

[M+Na-2H]-

432.07889

198.3

[M]+

411.10367

184.6

[M]-

411.10477

184.6

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

4-{[(1r,2s)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe