CID 45496291

4-bromo-3-phenyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H7BrN2O2
SMILES
C1=CC=C(C=C1)C2=NNC(=C2Br)C(=O)O
InChI
InChI=1S/C10H7BrN2O2/c11-7-8(6-4-2-1-3-5-6)12-13-9(7)10(14)15/h1-5H,(H,12,13)(H,14,15)
InChIKey
KCHISGPERJZRFH-UHFFFAOYSA-N
Compound name
4-bromo-3-phenyl-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

265.9691 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.97638 148.7
[M+Na]+ 288.95832 160.6
[M-H]- 264.96182 153.6
[M+NH4]+ 284.00292 166.7
[M+K]+ 304.93226 148.5
[M+H-H2O]+ 248.96636 147.8
[M+HCOO]- 310.96730 167.0
[M+CH3COO]- 324.98295 186.8
[M+Na-2H]- 286.94377 153.8
[M]+ 265.96855 165.5
[M]- 265.96965 165.5
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

patents stripe