CID 10867141

82398-68-3

Structural Information

Molecular Formula
C12H14O2
SMILES
C1[C@@H]2[C@@H](O2)CC1OCC3=CC=CC=C3
InChI
InChI=1S/C12H14O2/c1-2-4-9(5-3-1)8-13-10-6-11-12(7-10)14-11/h1-5,10-12H,6-8H2/t10?,11-,12+
InChIKey
CWRSDAPNEGDROZ-YOGCLGLASA-N
Compound name
(1R,5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

190.09938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 138.2
[M+Na]+ 213.08860 147.7
[M-H]- 189.09210 147.0
[M+NH4]+ 208.13320 154.5
[M+K]+ 229.06254 145.9
[M+H-H2O]+ 173.09664 132.1
[M+HCOO]- 235.09758 160.6
[M+CH3COO]- 249.11323 152.1
[M+Na-2H]- 211.07405 145.1
[M]+ 190.09883 142.2
[M]- 190.09993 142.2
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