CID 5006154

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

Structural Information

Molecular Formula
C17H13BrN2O3
SMILES
COC1=CC=CC=C1N2C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C17H13BrN2O3/c1-23-16-5-3-2-4-14(16)20-15(17(21)22)10-13(19-20)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,21,22)
InChIKey
ZBGCAJXQUPDINR-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-2-(2-methoxyphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.01096 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.01824 176.3
[M+Na]+ 395.00018 188.0
[M-H]- 371.00368 185.5
[M+NH4]+ 390.04478 190.8
[M+K]+ 410.97412 176.1
[M+H-H2O]+ 355.00822 174.0
[M+HCOO]- 417.00916 195.1
[M+CH3COO]- 431.02481 209.1
[M+Na-2H]- 392.98563 179.1
[M]+ 372.01041 196.8
[M]- 372.01151 196.8
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.