CID 3871797

618102-67-3

Structural Information

Molecular Formula
C17H13BrN2O2
SMILES
CC1=CC=CC=C1N2C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C17H13BrN2O2/c1-11-4-2-3-5-15(11)20-16(17(21)22)10-14(19-20)12-6-8-13(18)9-7-12/h2-10H,1H3,(H,21,22)
InChIKey
AQGKKQBMXIIJLW-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-2-(2-methylphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.01605 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.02333 173.9
[M+Na]+ 379.00527 185.9
[M-H]- 355.00877 183.2
[M+NH4]+ 374.04987 189.1
[M+K]+ 394.97921 173.3
[M+H-H2O]+ 339.01331 171.9
[M+HCOO]- 401.01425 192.5
[M+CH3COO]- 415.02990 187.0
[M+Na-2H]- 376.99072 176.6
[M]+ 356.01550 193.1
[M]- 356.01660 193.1
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.