CID 3814205

3-(4-bromophenyl)-1-(2-chlorophenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C16H10BrClN2O2
SMILES
C1=CC=C(C(=C1)N2C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O)Cl
InChI
InChI=1S/C16H10BrClN2O2/c17-11-7-5-10(6-8-11)13-9-15(16(21)22)20(19-13)14-4-2-1-3-12(14)18/h1-9H,(H,21,22)
InChIKey
BJNIGJLNKCHXGG-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-2-(2-chlorophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.96143 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.96871 174.3
[M+Na]+ 398.95065 187.7
[M-H]- 374.95415 183.5
[M+NH4]+ 393.99525 189.7
[M+K]+ 414.92459 173.7
[M+H-H2O]+ 358.95869 172.8
[M+HCOO]- 420.95963 188.9
[M+CH3COO]- 434.97528 187.6
[M+Na-2H]- 396.93610 177.3
[M]+ 375.96088 195.3
[M]- 375.96198 195.3
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.