CID 82396443

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

Structural Information

Molecular Formula
C5H5BrN2O2
SMILES
CC1=C(C(=NN1)Br)C(=O)O
InChI
InChI=1S/C5H5BrN2O2/c1-2-3(5(9)10)4(6)8-7-2/h1H3,(H,7,8)(H,9,10)
InChIKey
LGFSAXJQSGIGED-UHFFFAOYSA-N
Compound name
3-bromo-5-methyl-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

203.95345 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.96073 132.6
[M+Na]+ 226.94267 145.7
[M-H]- 202.94617 134.7
[M+NH4]+ 221.98727 153.4
[M+K]+ 242.91661 134.7
[M+H-H2O]+ 186.95071 132.6
[M+HCOO]- 248.95165 151.0
[M+CH3COO]- 262.96730 176.8
[M+Na-2H]- 224.92812 138.1
[M]+ 203.95290 149.9
[M]- 203.95400 149.9
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