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]+ 234.97128 139.3
[M+Na]+ 256.95322 151.7
[M-H]- 232.95672 141.1
[M+NH4]+ 251.99782 158.8
[M+K]+ 272.92716 141.0
[M+H-H2O]+ 216.96126 138.8
[M+HCOO]- 278.96220 157.5
[M+CH3COO]- 292.97785 181.6
[M+Na-2H]- 254.93867 144.3
[M]+ 233.96345 158.2
[M]- 233.96455 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.