CID 638014

Beta-ionone

Structural Information

Molecular Formula
C13H20O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKey
PSQYTAPXSHCGMF-BQYQJAHWSA-N
Compound name
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

461
References

19244
Patents

192.15141 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe