CID 562758

3-benzyloxolan-2-one

Structural Information

Molecular Formula
C11H12O2
SMILES
C1COC(=O)C1CC2=CC=CC=C2
InChI
InChI=1S/C11H12O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
FWTJDTQXENOXPC-UHFFFAOYSA-N
Compound name
3-benzyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

49
Patents

176.08372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 135.8
[M+Na]+ 199.072938 143.0
[M-H]- 175.076444 143.1
[M+NH4]+ 194.117543 156.3
[M+K]+ 215.046878 141.8
[M+H-H2O]+ 159.080980 130.0
[M+HCOO]- 221.081921 159.0
[M+CH3COO]- 235.097571 177.9
[M+Na-2H]- 197.058386 141.3
[M]+ 176.08317142 135.0
[M]- 176.08426858 135.0
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