CID 103213

65114-02-5

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCC(=CCC1CC=C(C1(C)C)C)C=O

InChI

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

InChIKey

RJTHDCSHVMQKDQ-UHFFFAOYSA-N

Compound name

2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 67
Patents: 206.16707 Da
Monoisotopic Mass: 3.5
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]+	207.174346	148.9
[M+Na]+	229.156288	156.3
[M-H]-	205.159794	152.4
[M+NH4]+	224.200893	172.2
[M+K]+	245.130228	153.5
[M+H-H2O]+	189.164330	144.7
[M+HCOO]-	251.165271	170.7
[M+CH3COO]-	265.180921	189.2
[M+Na-2H]-	227.141736	150.0
[M]+	206.16652142	150.3
[M]-	206.16761858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe