CID 139032

(+-)-methyl alpha-chlorophenylacetate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

184.02911 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 135.0
[M+Na]+ 207.01833 143.1
[M-H]- 183.02183 138.7
[M+NH4]+ 202.06293 155.6
[M+K]+ 222.99227 140.5
[M+H-H2O]+ 167.02637 130.3
[M+HCOO]- 229.02731 153.8
[M+CH3COO]- 243.04296 179.4
[M+Na-2H]- 205.00378 140.4
[M]+ 184.02856 137.8
[M]- 184.02966 137.8
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