CID 53960322

Trisodium 1,3-thiazole-2,4,5-tricarboxylate

Structural Information

Molecular Formula
C6H3NO6S
SMILES
C1(=C(SC(=N1)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C6H3NO6S/c8-4(9)1-2(5(10)11)14-3(7-1)6(12)13/h(H,8,9)(H,10,11)(H,12,13)
InChIKey
JKMPXGJJRMOELF-UHFFFAOYSA-N
Compound name
1,3-thiazole-2,4,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2229
Patents

216.96811 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.97539 140.4
[M+Na]+ 239.95733 148.6
[M-H]- 215.96083 139.7
[M+NH4]+ 235.00193 157.4
[M+K]+ 255.93127 146.9
[M+H-H2O]+ 199.96537 135.4
[M+HCOO]- 261.96631 154.3
[M+CH3COO]- 275.98196 176.5
[M+Na-2H]- 237.94278 139.0
[M]+ 216.96756 142.5
[M]- 216.96866 142.5
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