CID 57468287

Isodamascone

Structural Information

Molecular Formula
C13H20O
SMILES
C/C=C/C(=O)C1=C(CC(CC1)(C)C)C
InChI
InChI=1S/C13H20O/c1-5-6-12(14)11-7-8-13(3,4)9-10(11)2/h5-6H,7-9H2,1-4H3/b6-5+
InChIKey
QOTNRTARCGVYPB-AATRIKPKSA-N
Compound name
(E)-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

192.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 143.3
[M+Na]+ 215.14063 150.2
[M-H]- 191.14413 146.8
[M+NH4]+ 210.18523 165.4
[M+K]+ 231.11457 148.0
[M+H-H2O]+ 175.14867 138.8
[M+HCOO]- 237.14961 163.3
[M+CH3COO]- 251.16526 186.4
[M+Na-2H]- 213.12608 146.2
[M]+ 192.15086 142.2
[M]- 192.15196 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.