CID 21724029

5-bromo-1,4-dimethyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
CC1=C(N(N=C1C(=O)O)C)Br
InChI
InChI=1S/C6H7BrN2O2/c1-3-4(6(10)11)8-9(2)5(3)7/h1-2H3,(H,10,11)
InChIKey
QOLBTIVDPGFOIO-UHFFFAOYSA-N
Compound name
5-bromo-1,4-dimethylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.96909 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97637 135.3
[M+Na]+ 240.95831 149.3
[M-H]- 216.96181 138.9
[M+NH4]+ 236.00291 156.5
[M+K]+ 256.93225 138.9
[M+H-H2O]+ 200.96635 135.2
[M+HCOO]- 262.96729 154.8
[M+CH3COO]- 276.98294 183.1
[M+Na-2H]- 238.94376 140.2
[M]+ 217.96854 155.1
[M]- 217.96964 155.1
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