CID 1130

Thiamine

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

compound 2d structure
10
Annotation Hits

13680
References

163142
Patents

265.1123 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11958 158.0
[M+Na]+ 288.10152 168.0
[M-H]- 264.10502 160.6
[M+NH4]+ 283.14612 172.4
[M+K]+ 304.07546 157.1
[M+H-H2O]+ 248.10956 152.8
[M+HCOO]- 310.11050 173.7
[M+CH3COO]- 324.12615 189.4
[M+Na-2H]- 286.08697 160.5
[M]+ 265.11175 158.9
[M]- 265.11285 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.