CID 8786

Benzyl monochloracetate

Structural Information

Molecular Formula
C9H9ClO2
SMILES
C1=CC=C(C=C1)COC(=O)CCl
InChI
InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
SOGXBRHOWDEKQB-UHFFFAOYSA-N
Compound name
benzyl 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

610
Patents

184.02911 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 135.2
[M+Na]+ 207.01833 143.5
[M-H]- 183.02183 138.7
[M+NH4]+ 202.06293 155.8
[M+K]+ 222.99227 140.5
[M+H-H2O]+ 167.02637 130.3
[M+HCOO]- 229.02731 154.9
[M+CH3COO]- 243.04296 178.5
[M+Na-2H]- 205.00378 141.8
[M]+ 184.02856 138.6
[M]- 184.02966 138.6
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