CID 5381212

Nsc113091

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1C2C/C(=C/CCCC3(C(C2OC1=O)O3)C)/C
InChI
InChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+
InChIKey
CIGIQOGMEIBBRJ-RMKNXTFCSA-N
Compound name
(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 151.1
[M+Na]+ 273.146108 161.1
[M-H]- 249.149614 156.2
[M+NH4]+ 268.190713 164.9
[M+K]+ 289.120048 161.9
[M+H-H2O]+ 233.154150 150.7
[M+HCOO]- 295.155091 166.0
[M+CH3COO]- 309.170741 194.8
[M+Na-2H]- 271.131556 155.1
[M]+ 250.15634142 153.3
[M]- 250.15743858 153.3
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

No patent data available for this compound.