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]+ 272.04881 157.9
[M+Na]+ 294.03075 171.6
[M+NH4]+ 289.07535 165.3
[M+K]+ 310.00469 167.4
[M-H]- 270.03425 161.2
[M+Na-2H]- 292.01620 166.5
[M]+ 271.04098 161.1
[M]- 271.04208 161.1
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.