CID 83867284

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

Structural Information

Molecular Formula
C6H7BrN2O3
SMILES
CN1C(=C(C(=N1)C(=O)O)Br)OC
InChI
InChI=1S/C6H7BrN2O3/c1-9-5(12-2)3(7)4(8-9)6(10)11/h1-2H3,(H,10,11)
InChIKey
GNIJGZDFJMMTBV-UHFFFAOYSA-N
Compound name
4-bromo-5-methoxy-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.964 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.97128 137.5
[M+Na]+ 256.95322 151.3
[M-H]- 232.95672 141.1
[M+NH4]+ 251.99782 158.0
[M+K]+ 272.92716 141.4
[M+H-H2O]+ 216.96126 137.2
[M+HCOO]- 278.96220 157.2
[M+CH3COO]- 292.97785 185.1
[M+Na-2H]- 254.93867 142.5
[M]+ 233.96345 158.6
[M]- 233.96455 158.6
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.