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

154
Patents

184.02911 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 135.0
[M+Na]+ 207.018328 143.1
[M-H]- 183.021834 138.7
[M+NH4]+ 202.062933 155.6
[M+K]+ 222.992268 140.5
[M+H-H2O]+ 167.026370 130.3
[M+HCOO]- 229.027311 153.8
[M+CH3COO]- 243.042961 179.4
[M+Na-2H]- 205.003776 140.4
[M]+ 184.02856142 137.8
[M]- 184.02965858 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