CID 14894177

1-chloroethyl benzoate

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC(OC(=O)C1=CC=CC=C1)Cl
InChI
InChI=1S/C9H9ClO2/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
ATXWGWHZGZFBHI-UHFFFAOYSA-N
Compound name
1-chloroethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

184.02911 Da
Monoisotopic Mass

3.5
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

No literature data available for this compound.

Patent stripe

patents stripe