CID 3248988

Methyl 3-(chloromethyl)benzoate

Structural Information

Molecular Formula
C9H9ClO2
SMILES
COC(=O)C1=CC=CC(=C1)CCl
InChI
InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3
InChIKey
NEXHXAMAIMAABX-UHFFFAOYSA-N
Compound name
methyl 3-(chloromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

184.02911 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 134.3
[M+Na]+ 207.01833 143.6
[M-H]- 183.02183 138.3
[M+NH4]+ 202.06293 155.4
[M+K]+ 222.99227 140.6
[M+H-H2O]+ 167.02637 129.8
[M+HCOO]- 229.02731 154.1
[M+CH3COO]- 243.04296 179.6
[M+Na-2H]- 205.00378 140.3
[M]+ 184.02856 138.1
[M]- 184.02966 138.1
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