CID 95952

2-chloroethyl benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
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 135.2
[M+Na]+ 207.01833 148.9
[M+NH4]+ 202.06293 144.3
[M+K]+ 222.99227 141.7
[M-H]- 183.02183 137.3
[M+Na-2H]- 205.00378 142.9
[M]+ 184.02856 138.0
[M]- 184.02966 138.0
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

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