CID 3709498

618102-12-8

Structural Information

Molecular Formula
C17H13BrN2O2
SMILES
CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H13BrN2O2/c1-11-2-4-12(5-3-11)15-10-16(17(21)22)20(19-15)14-8-6-13(18)7-9-14/h2-10H,1H3,(H,21,22)
InChIKey
PNEFLRLQDQRRGY-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-methylphenyl)pyrazole-5-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]+ 357.023326 173.9
[M+Na]+ 379.005268 185.9
[M-H]- 355.008774 183.2
[M+NH4]+ 374.049873 189.1
[M+K]+ 394.979208 173.3
[M+H-H2O]+ 339.013310 171.9
[M+HCOO]- 401.014251 192.5
[M+CH3COO]- 415.029901 187.0
[M+Na-2H]- 376.990716 176.6
[M]+ 356.01550142 193.1
[M]- 356.01659858 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.