CID 14770004

2-[3-(4-bromophenyl)-1-phenyl-1h-pyrazol-4-yl]acetic acid

Structural Information

Molecular Formula
C17H13BrN2O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)CC(=O)O
InChI
InChI=1S/C17H13BrN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
InChIKey
HJPBMMFGHALHBV-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

356.01605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.023326 174.0
[M+Na]+ 379.005268 185.1
[M-H]- 355.008774 182.9
[M+NH4]+ 374.049873 188.9
[M+K]+ 394.979208 172.5
[M+H-H2O]+ 339.013310 171.8
[M+HCOO]- 401.014251 192.7
[M+CH3COO]- 415.029901 186.8
[M+Na-2H]- 376.990716 177.4
[M]+ 356.01550142 192.8
[M]- 356.01659858 192.8
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

patents stripe