CID 86724077

Methyl 2-bromo-4-chloro-5-methoxybenzoate

Structural Information

Molecular Formula
C9H8BrClO3
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)Br)Cl
InChI
InChI=1S/C9H8BrClO3/c1-13-8-3-5(9(12)14-2)6(10)4-7(8)11/h3-4H,1-2H3
InChIKey
FPNILIIYCYTKFH-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-chloro-5-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

277.93454 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.941816 144.7
[M+Na]+ 300.923758 158.7
[M-H]- 276.927264 151.8
[M+NH4]+ 295.968363 166.0
[M+K]+ 316.897698 147.2
[M+H-H2O]+ 260.931800 145.9
[M+HCOO]- 322.932741 162.2
[M+CH3COO]- 336.948391 193.7
[M+Na-2H]- 298.909206 150.6
[M]+ 277.93399142 168.8
[M]- 277.93508858 168.8
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