CID 34044

Brn 1582940

Structural Information

Molecular Formula
C15H16O3
SMILES
C#CCOCC1CC(C(=O)O1)CC2=CC=CC=C2
InChI
InChI=1S/C15H16O3/c1-2-8-17-11-14-10-13(15(16)18-14)9-12-6-4-3-5-7-12/h1,3-7,13-14H,8-11H2
InChIKey
RHWOEAYQQXPUEM-UHFFFAOYSA-N
Compound name
3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.10994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 155.3
[M+Na]+ 267.09916 166.9
[M+NH4]+ 262.14376 159.6
[M+K]+ 283.07310 158.8
[M-H]- 243.10266 151.0
[M+Na-2H]- 265.08461 157.6
[M]+ 244.10939 154.9
[M]- 244.11049 154.9
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.