CID 1242246

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

Structural Information

Molecular Formula
C4H3BrN2O2
SMILES
C1=NNC(=C1Br)C(=O)O
InChI
InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKey
QISOBCMNUJQOJU-UHFFFAOYSA-N
Compound name
4-bromo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15186
Patents

189.93779 Da
Monoisotopic Mass

0.8
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

literature stripe

Patent stripe

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