CID 84820113

Methyl 3-bromo-2,4-dimethylbenzoate

Structural Information

Molecular Formula
C10H11BrO2
SMILES
CC1=C(C(=C(C=C1)C(=O)OC)C)Br
InChI
InChI=1S/C10H11BrO2/c1-6-4-5-8(10(12)13-3)7(2)9(6)11/h4-5H,1-3H3
InChIKey
BDSPQXLUCOPAHB-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2,4-dimethylbenzoate
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 154.9
[M-H]- 240.98697 149.1
[M+NH4]+ 260.02807 164.0
[M+K]+ 280.95741 144.6
[M+H-H2O]+ 224.99151 142.5
[M+HCOO]- 286.99245 163.4
[M+CH3COO]- 301.00810 191.1
[M+Na-2H]- 262.96892 147.6
[M]+ 241.99370 163.3
[M]- 241.99480 163.3
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