CID 219380

3-bromo-2,4,6-trimethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
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

No literature data available for this compound.

Patent stripe

patents stripe