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]+ 225.04408 145.7
[M+Na]+ 247.02602 157.3
[M-H]- 223.02952 146.8
[M+NH4]+ 242.07062 161.8
[M+K]+ 262.99996 153.5
[M+H-H2O]+ 207.03406 138.6
[M+HCOO]- 269.03500 161.6
[M+CH3COO]- 283.05065 158.2
[M+Na-2H]- 245.01147 145.5
[M]+ 224.03625 148.8
[M]- 224.03735 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.