CID 14812190

Ethyl 3-(chloromethyl)benzoate

Structural Information

Molecular Formula
C10H11ClO2
SMILES
CCOC(=O)C1=CC=CC(=C1)CCl
InChI
InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
InChIKey
ZJNVMXXFCNKXLT-UHFFFAOYSA-N
Compound name
ethyl 3-(chloromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

198.04475 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.052026 139.1
[M+Na]+ 221.033968 148.0
[M-H]- 197.037474 142.9
[M+NH4]+ 216.078573 159.6
[M+K]+ 237.007908 144.7
[M+H-H2O]+ 181.042010 134.4
[M+HCOO]- 243.042951 158.6
[M+CH3COO]- 257.058601 182.6
[M+Na-2H]- 219.019416 144.5
[M]+ 198.04420142 143.3
[M]- 198.04529858 143.3
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