CID 439838

Thiaminium carboxylate betaine

Structural Information

Molecular Formula
C12H15N4O2S
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O
InChI
InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1
InChIKey
QNGQHEBFAUOYHC-UHFFFAOYSA-O
Compound name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

279.09158 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09886 160.9
[M+Na]+ 302.08080 170.5
[M-H]- 278.08430 163.6
[M+NH4]+ 297.12540 174.3
[M+K]+ 318.05474 160.0
[M+H-H2O]+ 262.08884 155.7
[M+HCOO]- 324.08978 175.9
[M+CH3COO]- 338.10543 191.3
[M+Na-2H]- 300.06625 162.5
[M]+ 279.09103 161.8
[M]- 279.09213 161.8
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.