CID 67211732

Methyl 2-(2-chloroethyl)benzoate

Structural Information

Molecular Formula
C10H11ClO2
SMILES
COC(=O)C1=CC=CC=C1CCCl
InChI
InChI=1S/C10H11ClO2/c1-13-10(12)9-5-3-2-4-8(9)6-7-11/h2-5H,6-7H2,1H3
InChIKey
UDCAWLBAPUTXDU-UHFFFAOYSA-N
Compound name
methyl 2-(2-chloroethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

198.04475 Da
Monoisotopic Mass

3.2
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

No literature data available for this compound.

Patent stripe

patents stripe