CID 17937142

4-bromo-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=CC(=CC(=C1Br)C)C(=O)O
InChI
InChI=1S/C9H9BrO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3,(H,11,12)
InChIKey
OKEOADKQDIJJMU-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

227.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.3
[M+Na]+ 250.96781 142.1
[M+NH4]+ 246.01241 142.9
[M+K]+ 266.94175 142.7
[M-H]- 226.97131 138.4
[M+Na-2H]- 248.95326 141.3
[M]+ 227.97804 137.7
[M]- 227.97914 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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