CID 10220256

Dihydrokawain

Structural Information

Molecular Formula
C14H16O3
SMILES
COC1=CC(=O)O[C@H](C1)CCC2=CC=CC=C2
InChI
InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1
InChIKey
VOOYTQRREPYRIW-LBPRGKRZSA-N
Compound name
(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

355
Patents

232.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 150.9
[M+Na]+ 255.09916 157.7
[M-H]- 231.10266 158.0
[M+NH4]+ 250.14376 167.4
[M+K]+ 271.07310 156.3
[M+H-H2O]+ 215.10720 143.6
[M+HCOO]- 277.10814 172.4
[M+CH3COO]- 291.12379 190.3
[M+Na-2H]- 253.08461 156.5
[M]+ 232.10939 152.2
[M]- 232.11049 152.2
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