CID 56842345

Brn 4487779

Structural Information

Molecular Formula
C14H14O5
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C14H14O5/c1-8(15)10-6-14(16)19-12(10)4-9-2-3-11-13(5-9)18-7-17-11/h2-3,5,10,12H,4,6-7H2,1H3/t10-,12-/m1/s1
InChIKey
WUXDMXAKWPVUEP-ZYHUDNBSSA-N
Compound name
(4S,5R)-4-acetyl-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.08414 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09142 156.5
[M+Na]+ 285.07336 164.2
[M-H]- 261.07686 166.2
[M+NH4]+ 280.11796 173.6
[M+K]+ 301.04730 165.3
[M+H-H2O]+ 245.08140 152.5
[M+HCOO]- 307.08234 175.3
[M+CH3COO]- 321.09799 194.8
[M+Na-2H]- 283.05881 158.8
[M]+ 262.08359 159.9
[M]- 262.08469 159.9
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.