CID 6365590

27417-37-4

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCC(=O)/C=C/C1C(=C)CCCC1(C)C

InChI

InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,13H,2,5-7,10H2,1,3-4H3/b9-8+

InChIKey

VBPVRSYPVFNWFV-CMDGGOBGSA-N

Compound name

(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 101
Patents: 206.16707 Da
Monoisotopic Mass: 3.7
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]+	207.17435	148.1
[M+Na]+	229.15629	153.9
[M-H]-	205.15979	151.1
[M+NH4]+	224.20089	169.4
[M+K]+	245.13023	150.9
[M+H-H2O]+	189.16433	143.6
[M+HCOO]-	251.16527	166.5
[M+CH3COO]-	265.18092	189.0
[M+Na-2H]-	227.14174	149.5
[M]+	206.16652	145.3
[M]-	206.16762	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe