CID 161720

31643-14-8

Structural Information

Molecular Formula
C11H11Cl3O2
SMILES
CCC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl
InChI
InChI=1S/C11H11Cl3O2/c1-2-9(15)16-10(11(12,13)14)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKey
UCXKKRMHRMTKQF-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-phenylethyl) propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

279.98245 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.98973 154.8
[M+Na]+ 302.97167 162.9
[M-H]- 278.97517 156.8
[M+NH4]+ 298.01627 172.2
[M+K]+ 318.94561 157.7
[M+H-H2O]+ 262.97971 151.6
[M+HCOO]- 324.98065 161.1
[M+CH3COO]- 338.99630 194.9
[M+Na-2H]- 300.95712 158.2
[M]+ 279.98190 159.1
[M]- 279.98300 159.1
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

No patent data available for this compound.