CID 97616712

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

Structural Information

Molecular Formula
C6H7BrN2O3
SMILES
CCOC1=NNC(=C1Br)C(=O)O
InChI
InChI=1S/C6H7BrN2O3/c1-2-12-5-3(7)4(6(10)11)8-9-5/h2H2,1H3,(H,8,9)(H,10,11)
InChIKey
CUPSPGYFPHTMBU-UHFFFAOYSA-N
Compound name
4-bromo-3-ethoxy-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.964 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.971276 139.3
[M+Na]+ 256.953218 151.7
[M-H]- 232.956724 141.1
[M+NH4]+ 251.997823 158.8
[M+K]+ 272.927158 141.0
[M+H-H2O]+ 216.961260 138.8
[M+HCOO]- 278.962201 157.5
[M+CH3COO]- 292.977851 181.6
[M+Na-2H]- 254.938666 144.3
[M]+ 233.96345142 158.2
[M]- 233.96454858 158.2
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

No patent data available for this compound.