CID 6437269

Methyl iritone

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

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

InChI

InChI=1S/C14H22O/c1-9-6-11(3)14(12(4)7-9)8-10(2)13(5)15/h6,8,11-12,14H,7H2,1-5H3/b10-8+

InChIKey

PBKBMLILZYXPBO-CSKARUKUSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 113
Patents: 206.16707 Da
Monoisotopic Mass: 3.0
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]+	207.17435	148.0
[M+Na]+	229.15629	154.3
[M-H]-	205.15979	151.4
[M+NH4]+	224.20089	167.7
[M+K]+	245.13023	152.0
[M+H-H2O]+	189.16433	142.8
[M+HCOO]-	251.16527	166.7
[M+CH3COO]-	265.18092	192.0
[M+Na-2H]-	227.14174	147.3
[M]+	206.16652	146.8
[M]-	206.16762	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe