CID 20164708

Methyl 2-bromo-3,4-dimethylbenzoate

Structural Information

Molecular Formula
C10H11BrO2
SMILES
CC1=C(C(=C(C=C1)C(=O)OC)Br)C
InChI
InChI=1S/C10H11BrO2/c1-6-4-5-8(10(12)13-3)9(11)7(6)2/h4-5H,1-3H3
InChIKey
DNUFRSWMGHFSJQ-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3,4-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 141.7
[M+Na]+ 264.98347 145.8
[M+NH4]+ 260.02807 146.5
[M+K]+ 280.95741 146.0
[M-H]- 240.98697 142.2
[M+Na-2H]- 262.96892 145.0
[M]+ 241.99370 141.3
[M]- 241.99480 141.3
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