CID 11959006

4-bromo-2,6-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=CC(=CC(=C1C(=O)O)C)Br
InChI
InChI=1S/C9H9BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
DJZAABLAECNINV-UHFFFAOYSA-N
Compound name
4-bromo-2,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

227.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 138.5
[M+Na]+ 250.967808 151.1
[M-H]- 226.971314 144.3
[M+NH4]+ 246.012413 160.1
[M+K]+ 266.941748 140.2
[M+H-H2O]+ 210.975850 139.2
[M+HCOO]- 272.976791 158.6
[M+CH3COO]- 286.992441 186.5
[M+Na-2H]- 248.953256 144.0
[M]+ 227.97804142 157.7
[M]- 227.97913858 157.7
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