Thiamine (C12H17N4OS)

Structural Information

Molecular Formula

C₁₂H₁₇N₄OS

SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

InChI

InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

InChIKey

JZRWCGZRTZMZEH-UHFFFAOYSA-N

Compound name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol

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]+	266.119576	158.0
[M+Na]+	288.101518	168.0
[M-H]-	264.105024	160.6
[M+NH4]+	283.146123	172.4
[M+K]+	304.075458	157.1
[M+H-H2O]+	248.109560	152.8
[M+HCOO]-	310.110501	173.7
[M+CH3COO]-	324.126151	189.4
[M+Na-2H]-	286.086966	160.5
[M]+	265.11175142	158.9
[M]-	265.11284858	158.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

266.119576

158.0

[M+Na]+

288.101518

168.0

[M-H]-

264.105024

160.6

[M+NH4]+

283.146123

172.4

[M+K]+

304.075458

157.1

[M+H-H2O]+

248.109560

152.8

[M+HCOO]-

310.110501

173.7

[M+CH3COO]-

324.126151

189.4

[M+Na-2H]-

286.086966

160.5

[M]+

265.11175142

158.9

[M]-

265.11284858

158.9

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

Thiamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe