CID 819616

2-(4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CC1=C(C(=NN1CC(=O)O)C)Br
InChI
InChI=1S/C7H9BrN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey
DBQZMBXCYZSMDQ-UHFFFAOYSA-N
Compound name
2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

231.98474 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99202 139.9
[M+Na]+ 254.97396 153.5
[M-H]- 230.97746 143.3
[M+NH4]+ 250.01856 160.6
[M+K]+ 270.94790 142.9
[M+H-H2O]+ 214.98200 139.7
[M+HCOO]- 276.98294 159.1
[M+CH3COO]- 290.99859 185.9
[M+Na-2H]- 252.95941 144.3
[M]+ 231.98419 160.0
[M]- 231.98529 160.0
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