CID 4430637

5-(3-chlorophenyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H7ClN2O2
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C10H7ClN2O2/c11-7-3-1-2-6(4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
InChIKey
XJZLQBGNAQXXGE-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

222.0196 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.02688 144.1
[M+Na]+ 245.00882 154.0
[M-H]- 221.01232 146.2
[M+NH4]+ 240.05342 161.0
[M+K]+ 260.98276 148.4
[M+H-H2O]+ 205.01686 137.3
[M+HCOO]- 267.01780 160.0
[M+CH3COO]- 281.03345 180.4
[M+Na-2H]- 242.99427 147.7
[M]+ 222.01905 144.2
[M]- 222.02015 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe