CID 43652324

1-(2-chlorophenyl)-5-cyclopropyl-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H10ClN3O2
SMILES
C1CC1C2=NC(=NN2C3=CC=CC=C3Cl)C(=O)O
InChI
InChI=1S/C12H10ClN3O2/c13-8-3-1-2-4-9(8)16-11(7-5-6-7)14-10(15-16)12(17)18/h1-4,7H,5-6H2,(H,17,18)
InChIKey
JJRBRDQMNYQRHA-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.04614 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.05342 159.1
[M+Na]+ 286.03536 170.7
[M-H]- 262.03886 164.5
[M+NH4]+ 281.07996 168.8
[M+K]+ 302.00930 163.9
[M+H-H2O]+ 246.04340 150.6
[M+HCOO]- 308.04434 174.9
[M+CH3COO]- 322.05999 170.4
[M+Na-2H]- 284.02081 161.0
[M]+ 263.04559 163.1
[M]- 263.04669 163.1
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.