CID 82678307

1499649-10-3

Structural Information

Molecular Formula
C8H8N4O2S
SMILES
CCC1=C(SC(=N1)C2=NC=NN2)C(=O)O
InChI
InChI=1S/C8H8N4O2S/c1-2-4-5(8(13)14)15-7(11-4)6-9-3-10-12-6/h3H,2H2,1H3,(H,13,14)(H,9,10,12)
InChIKey
UWCIZZVMWXOUHA-UHFFFAOYSA-N
Compound name
4-ethyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0368 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.044076 145.7
[M+Na]+ 247.026018 157.3
[M-H]- 223.029524 146.8
[M+NH4]+ 242.070623 161.8
[M+K]+ 262.999958 153.5
[M+H-H2O]+ 207.034060 138.6
[M+HCOO]- 269.035001 161.6
[M+CH3COO]- 283.050651 158.2
[M+Na-2H]- 245.011466 145.5
[M]+ 224.03625142 148.8
[M]- 224.03734858 148.8
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.