CID 853514

5-bromo-2,3,4-trimethylbenzoic acid

Structural Information

Molecular Formula
C10H11BrO2
SMILES
CC1=C(C(=CC(=C1C)Br)C(=O)O)C
InChI
InChI=1S/C10H11BrO2/c1-5-6(2)8(10(12)13)4-9(11)7(5)3/h4H,1-3H3,(H,12,13)
InChIKey
RZMHOTLNHRMNQM-UHFFFAOYSA-N
Compound name
5-bromo-2,3,4-trimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

241.99425 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00153 142.4
[M+Na]+ 264.98347 146.3
[M+NH4]+ 260.02807 146.8
[M+K]+ 280.95741 146.9
[M-H]- 240.98697 142.5
[M+Na-2H]- 262.96892 144.9
[M]+ 241.99370 141.8
[M]- 241.99480 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe