CID 226698

3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenecarboxaldehyde

Structural Information

Molecular Formula

C₁₆H₂₂O

SMILES

CC1=CC2=C(C=C1C=O)C(CCC2(C)C)(C)C

InChI

InChI=1S/C16H22O/c1-11-8-13-14(9-12(11)10-17)16(4,5)7-6-15(13,2)3/h8-10H,6-7H2,1-5H3

InChIKey

JEJZFUVABODMHT-UHFFFAOYSA-N

Compound name

3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 230.16707 Da
Monoisotopic Mass: 4.9
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]+	231.174346	150.1
[M+Na]+	253.156288	159.9
[M-H]-	229.159794	155.3
[M+NH4]+	248.200893	174.3
[M+K]+	269.130228	156.5
[M+H-H2O]+	213.164330	145.4
[M+HCOO]-	275.165271	169.8
[M+CH3COO]-	289.180921	195.6
[M+Na-2H]-	251.141736	155.6
[M]+	230.16652142	151.4
[M]-	230.16761858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe