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
1
Annotation Hits

0
References

12
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 142.1
[M+Na]+ 264.98347 155.1
[M-H]- 240.98697 148.0
[M+NH4]+ 260.02807 163.4
[M+K]+ 280.95741 143.9
[M+H-H2O]+ 224.99151 142.7
[M+HCOO]- 286.99245 161.8
[M+CH3COO]- 301.00810 190.5
[M+Na-2H]- 262.96892 146.4
[M]+ 241.99370 161.9
[M]- 241.99480 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