CID 35773

31339-79-4

Structural Information

Molecular Formula
C17H18O4
SMILES
CC(=O)C1(CC(OC1=O)COCC#C)CC2=CC=CC=C2
InChI
InChI=1S/C17H18O4/c1-3-9-20-12-15-11-17(13(2)18,16(19)21-15)10-14-7-5-4-6-8-14/h1,4-8,15H,9-12H2,2H3
InChIKey
BYAOJGZDQOCPNK-UHFFFAOYSA-N
Compound name
3-acetyl-3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1205 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12778 162.7
[M+Na]+ 309.10972 173.3
[M+NH4]+ 304.15432 167.1
[M+K]+ 325.08366 164.6
[M-H]- 285.11322 157.5
[M+Na-2H]- 307.09517 165.3
[M]+ 286.11995 161.9
[M]- 286.12105 161.9
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.