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]+ 266.06908 156.9
[M+Na]+ 288.05102 167.1
[M-H]- 264.05452 158.9
[M+NH4]+ 283.09562 171.5
[M+K]+ 304.02496 161.8
[M+H-H2O]+ 248.05906 148.6
[M+HCOO]- 310.06000 172.1
[M+CH3COO]- 324.07565 192.8
[M+Na-2H]- 286.03647 159.1
[M]+ 265.06125 160.2
[M]- 265.06235 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.