CID 75355560

1369357-72-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.96909 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.976366 135.3
[M+Na]+ 240.958308 149.3
[M-H]- 216.961814 138.9
[M+NH4]+ 236.002913 156.5
[M+K]+ 256.932248 138.9
[M+H-H2O]+ 200.966350 135.2
[M+HCOO]- 262.967291 154.8
[M+CH3COO]- 276.982941 183.1
[M+Na-2H]- 238.943756 140.2
[M]+ 217.96854142 155.1
[M]- 217.96963858 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

No patent data available for this compound.