CID 18457793

3-bromo-4,5-dimethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
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 138.5
[M+Na]+ 250.96781 151.1
[M-H]- 226.97131 144.3
[M+NH4]+ 246.01241 160.1
[M+K]+ 266.94175 140.2
[M+H-H2O]+ 210.97585 139.2
[M+HCOO]- 272.97679 158.6
[M+CH3COO]- 286.99244 186.5
[M+Na-2H]- 248.95326 144.0
[M]+ 227.97804 157.7
[M]- 227.97914 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