CID 5372174

127-51-5

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

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

InChI

InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

InChIKey

JRJBVWJSTHECJK-PKNBQFBNSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 6
References: 11146
Patents: 206.16707 Da
Monoisotopic Mass: 3.3
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	147.5
[M+Na]+	229.15629	153.8
[M-H]-	205.15979	150.9
[M+NH4]+	224.20089	169.0
[M+K]+	245.13023	151.8
[M+H-H2O]+	189.16433	143.1
[M+HCOO]-	251.16527	166.2
[M+CH3COO]-	265.18092	190.3
[M+Na-2H]-	227.14174	148.7
[M]+	206.16652	146.2
[M]-	206.16762	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe