CID 16770343

3-(4-bromo-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C10H7BrN2O2
SMILES
C1=CC(=CC(=C1)N2C=C(C=N2)Br)C(=O)O
InChI
InChI=1S/C10H7BrN2O2/c11-8-5-12-13(6-8)9-3-1-2-7(4-9)10(14)15/h1-6H,(H,14,15)
InChIKey
YTQYZCOYYUQUKG-UHFFFAOYSA-N
Compound name
3-(4-bromopyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.9691 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.97638 152.3
[M+Na]+ 288.95832 155.7
[M+NH4]+ 284.00292 155.9
[M+K]+ 304.93226 157.8
[M-H]- 264.96182 152.4
[M+Na-2H]- 286.94377 155.9
[M]+ 265.96855 151.5
[M]- 265.96965 151.5
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.