CID 310623

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
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

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Patent stripe

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