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

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 154.9
[M-H]- 240.986974 149.1
[M+NH4]+ 260.028073 164.0
[M+K]+ 280.957408 144.6
[M+H-H2O]+ 224.991510 142.5
[M+HCOO]- 286.992451 163.4
[M+CH3COO]- 301.008101 191.1
[M+Na-2H]- 262.968916 147.6
[M]+ 241.99370142 163.3
[M]- 241.99479858 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