CID 6285057

Iritone

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CC1CC(=CC(C1/C=C/C(=O)C)C)C

InChI

InChI=1S/C13H20O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h5-7,10-11,13H,8H2,1-4H3/b6-5+

InChIKey

FETSKTIMHFKZNF-AATRIKPKSA-N

Compound name

(E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 238
Patents: 192.15141 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.15869	146.0
[M+Na]+	215.14063	157.9
[M+NH4]+	210.18523	154.4
[M+K]+	231.11457	150.9
[M-H]-	191.14413	148.0
[M+Na-2H]-	213.12608	150.3
[M]+	192.15086	148.2
[M]-	192.15196	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe