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

3
Patents

356.01605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.02333 174.0
[M+Na]+ 379.00527 185.1
[M-H]- 355.00877 182.9
[M+NH4]+ 374.04987 188.9
[M+K]+ 394.97921 172.5
[M+H-H2O]+ 339.01331 171.8
[M+HCOO]- 401.01425 192.7
[M+CH3COO]- 415.02990 186.8
[M+Na-2H]- 376.99072 177.4
[M]+ 356.01550 192.8
[M]- 356.01660 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