CID 131289509

Methyl 2-bromo-4-chloro-6-methylbenzoate

Structural Information

Molecular Formula
C9H8BrClO2
SMILES
CC1=CC(=CC(=C1C(=O)OC)Br)Cl
InChI
InChI=1S/C9H8BrClO2/c1-5-3-6(11)4-7(10)8(5)9(12)13-2/h3-4H,1-2H3
InChIKey
FNZYAVCQRFYUEO-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-chloro-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.9396 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.946876 142.2
[M+Na]+ 284.928818 156.4
[M-H]- 260.932324 149.3
[M+NH4]+ 279.973423 164.3
[M+K]+ 300.902758 144.3
[M+H-H2O]+ 244.936860 143.7
[M+HCOO]- 306.937801 159.6
[M+CH3COO]- 320.953451 191.8
[M+Na-2H]- 282.914266 148.1
[M]+ 261.93905142 165.0
[M]- 261.94014858 165.0
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

No patent data available for this compound.