CID 95008

1-phenyl-1,2-ethanediol diacetate

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(=O)OCC(C1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C12H14O4/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKey
WCYRXMRSUIXKRC-UHFFFAOYSA-N
Compound name
(2-acetyloxy-2-phenylethyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

161
Patents

222.0892 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 148.6
[M+Na]+ 245.078418 154.5
[M-H]- 221.081924 152.0
[M+NH4]+ 240.123023 166.6
[M+K]+ 261.052358 154.3
[M+H-H2O]+ 205.086460 142.2
[M+HCOO]- 267.087401 170.6
[M+CH3COO]- 281.103051 188.0
[M+Na-2H]- 243.063866 151.6
[M]+ 222.08865142 152.0
[M]- 222.08974858 152.0
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

patents stripe