CID 16227691

1-phenyl-5-(thiophen-2-yl)-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C13H9N3O2S
SMILES
C1=CC=C(C=C1)N2C(=NC(=N2)C(=O)O)C3=CC=CS3
InChI
InChI=1S/C13H9N3O2S/c17-13(18)11-14-12(10-7-4-8-19-10)16(15-11)9-5-2-1-3-6-9/h1-8H,(H,17,18)
InChIKey
AAGASLMAJLNZGQ-UHFFFAOYSA-N
Compound name
1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.04153 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.048806 157.8
[M+Na]+ 294.030748 169.3
[M-H]- 270.034254 164.7
[M+NH4]+ 289.075353 173.7
[M+K]+ 310.004688 164.6
[M+H-H2O]+ 254.038790 150.1
[M+HCOO]- 316.039731 176.5
[M+CH3COO]- 330.055381 170.7
[M+Na-2H]- 292.016196 158.1
[M]+ 271.04098142 161.8
[M]- 271.04207858 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.