CID 43671605

1-(3-cyanophenyl)-1h-1,2,3-triazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H6N4O2
SMILES
C1=CC(=CC(=C1)N2C(=CN=N2)C(=O)O)C#N
InChI
InChI=1S/C10H6N4O2/c11-5-7-2-1-3-8(4-7)14-9(10(15)16)6-12-13-14/h1-4,6H,(H,15,16)
InChIKey
UNBUDCANITUJFT-UHFFFAOYSA-N
Compound name
3-(3-cyanophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.04907 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.056346 144.3
[M+Na]+ 237.038288 154.8
[M-H]- 213.041794 144.7
[M+NH4]+ 232.082893 157.5
[M+K]+ 253.012228 150.8
[M+H-H2O]+ 197.046330 128.5
[M+HCOO]- 259.047271 160.9
[M+CH3COO]- 273.062921 195.2
[M+Na-2H]- 235.023736 148.1
[M]+ 214.04852142 138.9
[M]- 214.04961858 138.9
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.