CID 7007

2,2,2-trichloro-1-phenylethyl acetate

Structural Information

Molecular Formula
C10H9Cl3O2
SMILES
CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
JKRWZLOCPLZZEI-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-phenylethyl) acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4750
Patents

265.96683 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.97411 150.2
[M+Na]+ 288.95605 158.7
[M-H]- 264.95955 152.4
[M+NH4]+ 284.00065 168.0
[M+K]+ 304.92999 153.7
[M+H-H2O]+ 248.96409 147.1
[M+HCOO]- 310.96503 156.7
[M+CH3COO]- 324.98068 192.1
[M+Na-2H]- 286.94150 154.1
[M]+ 265.96628 154.1
[M]- 265.96738 154.1
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