CID 113453

97806-23-0

Structural Information

Molecular Formula

C₁₆H₂₆O

SMILES

CC1=C(C2(CCCC(C2CC1)(C)C)C)CC=O

InChI

InChI=1S/C16H26O/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h11,14H,5-10H2,1-4H3

InChIKey

PXUZFGJDDMUKKY-UHFFFAOYSA-N

Compound name

2-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 234.19836 Da
Monoisotopic Mass: 4.0
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]+	235.205636	155.1
[M+Na]+	257.187578	161.9
[M-H]-	233.191084	159.1
[M+NH4]+	252.232183	178.5
[M+K]+	273.161518	158.8
[M+H-H2O]+	217.195620	150.1
[M+HCOO]-	279.196561	171.7
[M+CH3COO]-	293.212211	195.2
[M+Na-2H]-	255.173026	159.0
[M]+	234.19781142	153.0
[M]-	234.19890858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe