CID 21218106

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

Structural Information

Molecular Formula
C4H3BrN2O2
SMILES
C1=C(NN=C1C(=O)O)Br
InChI
InChI=1S/C4H3BrN2O2/c5-3-1-2(4(8)9)6-7-3/h1H,(H,6,7)(H,8,9)
InChIKey
OOKGNGYUNBYGEL-UHFFFAOYSA-N
Compound name
5-bromo-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

189.93779 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.94507 128.6
[M+Na]+ 212.92701 141.2
[M-H]- 188.93051 130.4
[M+NH4]+ 207.97161 149.6
[M+K]+ 228.90095 130.5
[M+H-H2O]+ 172.93505 128.5
[M+HCOO]- 234.93599 147.3
[M+CH3COO]- 248.95164 172.9
[M+Na-2H]- 210.91246 135.2
[M]+ 189.93724 145.2
[M]- 189.93834 145.2
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