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]+ 215.05635 144.3
[M+Na]+ 237.03829 154.8
[M-H]- 213.04179 144.7
[M+NH4]+ 232.08289 157.5
[M+K]+ 253.01223 150.8
[M+H-H2O]+ 197.04633 128.5
[M+HCOO]- 259.04727 160.9
[M+CH3COO]- 273.06292 195.2
[M+Na-2H]- 235.02374 148.1
[M]+ 214.04852 138.9
[M]- 214.04962 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.