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 150.9
[M+Na]+ 247.13047 160.6
[M-H]- 223.13397 156.0
[M+NH4]+ 242.17507 169.5
[M+K]+ 263.10441 160.7
[M+H-H2O]+ 207.13851 148.5
[M+HCOO]- 269.13945 165.9
[M+CH3COO]- 283.15510 191.1
[M+Na-2H]- 245.11592 157.7
[M]+ 224.14070 155.4
[M]- 224.14180 155.4
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