CID 6436969

65113-95-3

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CC1=CCC(C1(C)C)C/C=C(\C)/C(=O)C

InChI

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

InChIKey

QQUWZMIGSXXJFV-UXBLZVDNSA-N

Compound name

(E)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 136
Patents: 206.16707 Da
Monoisotopic Mass: 3.2
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	148.8
[M+Na]+	229.15629	156.0
[M-H]-	205.15979	152.5
[M+NH4]+	224.20089	172.1
[M+K]+	245.13023	153.7
[M+H-H2O]+	189.16433	144.8
[M+HCOO]-	251.16527	169.6
[M+CH3COO]-	265.18092	190.0
[M+Na-2H]-	227.14174	148.8
[M]+	206.16652	149.5
[M]-	206.16762	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe