CID 11031793

33208-47-8

Structural Information

Molecular Formula
C13H14O4
SMILES
C1[C@@H]2[C@H]([C@H]3[C@H](O3)[C@H](O1)O2)OCC4=CC=CC=C4
InChI
InChI=1S/C13H14O4/c1-2-4-8(5-3-1)6-14-10-9-7-15-13(16-9)12-11(10)17-12/h1-5,9-13H,6-7H2/t9-,10-,11+,12+,13-/m1/s1
InChIKey
YVZYNXNBLFZJNU-NAWOPXAZSA-N
Compound name
(1R,2S,4S,5R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

234.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 146.4
[M+Na]+ 257.07842 156.2
[M-H]- 233.08192 155.8
[M+NH4]+ 252.12302 159.9
[M+K]+ 273.05236 156.6
[M+H-H2O]+ 217.08646 140.6
[M+HCOO]- 279.08740 162.9
[M+CH3COO]- 293.10305 159.5
[M+Na-2H]- 255.06387 155.0
[M]+ 234.08865 153.0
[M]- 234.08975 153.0
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