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

3
Patents

241.99425 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.001526 142.1
[M+Na]+ 264.983468 155.1
[M-H]- 240.986974 148.0
[M+NH4]+ 260.028073 163.4
[M+K]+ 280.957408 143.9
[M+H-H2O]+ 224.991510 142.7
[M+HCOO]- 286.992451 161.8
[M+CH3COO]- 301.008101 190.5
[M+Na-2H]- 262.968916 146.4
[M]+ 241.99370142 161.9
[M]- 241.99479858 161.9
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