CID 71468987

Thiamine sulfate

Structural Information

Molecular Formula
C12H17N4O4S2
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOS(=O)(=O)O
InChI
InChI=1S/C12H16N4O4S2/c1-8-11(3-4-20-22(17,18)19)21-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H2-,13,14,15,17,18,19)/p+1
InChIKey
DXANYXRZRNXGSC-UHFFFAOYSA-O
Compound name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

810
Patents

345.06912 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07640 172.9
[M+Na]+ 368.05834 182.4
[M-H]- 344.06184 175.2
[M+NH4]+ 363.10294 183.7
[M+K]+ 384.03228 171.0
[M+H-H2O]+ 328.06638 168.4
[M+HCOO]- 390.06732 182.5
[M+CH3COO]- 404.08297 198.9
[M+Na-2H]- 366.04379 175.7
[M]+ 345.06857 176.1
[M]- 345.06967 176.1
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.