CID 5372151

Velvetone

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

CCC(=O)/C(=C/C1=C(CCCC1(C)C)C)/C

InChI

InChI=1S/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h10H,6-9H2,1-5H3/b12-10+

InChIKey

KTGXDHVCKICOMQ-ZRDIBKRKSA-N

Compound name

(E)-2-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 220.18271 Da
Monoisotopic Mass: 3.8
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]+	221.18999	152.1
[M+Na]+	243.17193	158.0
[M-H]-	219.17543	155.3
[M+NH4]+	238.21653	173.0
[M+K]+	259.14587	155.7
[M+H-H2O]+	203.17997	147.5
[M+HCOO]-	265.18091	170.5
[M+CH3COO]-	279.19656	193.4
[M+Na-2H]-	241.15738	152.8
[M]+	220.18216	151.2
[M]-	220.18326	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe