CID 5371267

3-buten-2-one, 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-

Structural Information

Molecular Formula
C13H20O3
SMILES
CC(=O)/C=C/C12C(CC(CC1(O2)C)O)(C)C
InChI
InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+
InChIKey
VYKLRWGPNUVKNC-AATRIKPKSA-N
Compound name
(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

224.14125 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 153.0
[M+Na]+ 247.13047 164.6
[M+NH4]+ 242.17507 165.0
[M+K]+ 263.10441 156.0
[M-H]- 223.13397 161.9
[M+Na-2H]- 245.11592 161.5
[M]+ 224.14070 158.7
[M]- 224.14180 158.7
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

patents stripe