PubChemLite - 1621585-22-5 (C18H18F3N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=C1)[C@H]2C[C@H]3[C@H](SC(=N[C@]3(CO2)C4=C(C=C(C=C4)F)F)N)CF

InChI

InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1

InChIKey

JIAYOIBUKDISBO-IYPIGGPWSA-N

Compound name

(4S,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-(fluoromethyl)-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]+	398.11446	189.2
[M+Na]+	420.09640	199.2
[M-H]-	396.09990	194.4
[M+NH4]+	415.14100	200.2
[M+K]+	436.07034	194.6
[M+H-H2O]+	380.10444	178.4
[M+HCOO]-	442.10538	197.0
[M+CH3COO]-	456.12103	198.1
[M+Na-2H]-	418.08185	187.3
[M]+	397.10663	186.9
[M]-	397.10773	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.11446

189.2

[M+Na]+

420.09640

199.2

[M-H]-

396.09990

194.4

[M+NH4]+

415.14100

200.2

[M+K]+

436.07034

194.6

[M+H-H2O]+

380.10444

178.4

[M+HCOO]-

442.10538

197.0

[M+CH3COO]-

456.12103

198.1

[M+Na-2H]-

418.08185

187.3

[M]+

397.10663

186.9

[M]-

397.10773

186.9

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

1621585-22-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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