CID 2756953

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

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
CC1=C(C(=NN1C)C(=O)O)Br
InChI
InChI=1S/C6H7BrN2O2/c1-3-4(7)5(6(10)11)8-9(3)2/h1-2H3,(H,10,11)
InChIKey
HYGZWJRDMQFLCD-UHFFFAOYSA-N
Compound name
4-bromo-1,5-dimethylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

217.96909 Da
Monoisotopic Mass

1.2
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

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Patent stripe

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