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

27
Patents

231.98474 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.992016 139.9
[M+Na]+ 254.973958 153.5
[M-H]- 230.977464 143.3
[M+NH4]+ 250.018563 160.6
[M+K]+ 270.947898 142.9
[M+H-H2O]+ 214.982000 139.7
[M+HCOO]- 276.982941 159.1
[M+CH3COO]- 290.998591 185.9
[M+Na-2H]- 252.959406 144.3
[M]+ 231.98419142 160.0
[M]- 231.98528858 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