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

13667
References

152221
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

literature stripe

Patent stripe

patents stripe