PubChemLite - 1621585-17-8 (C18H19F2N3O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2C[C@@H](OC[C@@]2(N=C(S1)N)C3=C(C=C(C=C3)F)F)C4=CC(=NO4)C

InChI

InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1

InChIKey

HVEVDFRWOQHAPJ-CKMNQQOVSA-N

Compound name

(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(3-methyl-1,2-oxazol-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

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]+	380.12388	186.4
[M+Na]+	402.10582	196.4
[M-H]-	378.10932	193.1
[M+NH4]+	397.15042	198.3
[M+K]+	418.07976	192.3
[M+H-H2O]+	362.11386	176.6
[M+HCOO]-	424.11480	195.3
[M+CH3COO]-	438.13045	196.0
[M+Na-2H]-	400.09127	185.1
[M]+	379.11605	185.1
[M]-	379.11715	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.12388

186.4

[M+Na]+

402.10582

196.4

[M-H]-

378.10932

193.1

[M+NH4]+

397.15042

198.3

[M+K]+

418.07976

192.3

[M+H-H2O]+

362.11386

176.6

[M+HCOO]-

424.11480

195.3

[M+CH3COO]-

438.13045

196.0

[M+Na-2H]-

400.09127

185.1

[M]+

379.11605

185.1

[M]-

379.11715

185.1

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

1621585-17-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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