CID 43652322

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

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CCCC1=NC(=NN1C2=CC=CC=C2Cl)C(=O)O
InChI
InChI=1S/C12H12ClN3O2/c1-2-5-10-14-11(12(17)18)15-16(10)9-7-4-3-6-8(9)13/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKey
NSTZAOSCRNFQPX-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0618 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.069076 156.9
[M+Na]+ 288.051018 167.1
[M-H]- 264.054524 158.9
[M+NH4]+ 283.095623 171.5
[M+K]+ 304.024958 161.8
[M+H-H2O]+ 248.059060 148.6
[M+HCOO]- 310.060001 172.1
[M+CH3COO]- 324.075651 192.8
[M+Na-2H]- 286.036466 159.1
[M]+ 265.06125142 160.2
[M]- 265.06234858 160.2
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.