CID 12853097

Methyl 3-(chloromethyl)-4-methoxybenzoate

Structural Information

Molecular Formula
C10H11ClO3
SMILES
COC1=C(C=C(C=C1)C(=O)OC)CCl
InChI
InChI=1S/C10H11ClO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,6H2,1-2H3
InChIKey
GGMLVQZGDANIEE-UHFFFAOYSA-N
Compound name
methyl 3-(chloromethyl)-4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

214.03967 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04695 141.1
[M+Na]+ 237.02889 150.8
[M-H]- 213.03239 145.3
[M+NH4]+ 232.07349 161.2
[M+K]+ 253.00283 148.2
[M+H-H2O]+ 197.03693 136.4
[M+HCOO]- 259.03787 160.8
[M+CH3COO]- 273.05352 185.8
[M+Na-2H]- 235.01434 145.9
[M]+ 214.03912 147.1
[M]- 214.04022 147.1
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