CID 2873589

3-(4-bromophenyl)-1-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C16H11BrN2O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C16H11BrN2O2/c17-12-8-6-11(7-9-12)15-14(16(20)21)10-19(18-15)13-4-2-1-3-5-13/h1-10H,(H,20,21)
InChIKey
VQAJKAHGYFKISS-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

342.0004 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.00768 169.5
[M+Na]+ 364.98962 181.0
[M-H]- 340.99312 178.5
[M+NH4]+ 360.03422 185.0
[M+K]+ 380.96356 168.7
[M+H-H2O]+ 324.99766 167.5
[M+HCOO]- 386.99860 188.5
[M+CH3COO]- 401.01425 182.7
[M+Na-2H]- 362.97507 173.4
[M]+ 341.99985 188.0
[M]- 342.00095 188.0
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

patents stripe