CID 3016000

(tert-butyl)methylnaphthalene

Structural Information

Molecular Formula

C₁₅H₁₈

SMILES

CC(C)(C)CC1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C15H18/c1-15(2,3)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-10H,11H2,1-3H3

InChIKey

KUQOKOVUZSOFGP-UHFFFAOYSA-N

Compound name

1-(2,2-dimethylpropyl)naphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 193
Patents: 198.14085 Da
Monoisotopic Mass: 5.6
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]+	199.148126	145.6
[M+Na]+	221.130068	153.5
[M-H]-	197.133574	150.2
[M+NH4]+	216.174673	166.5
[M+K]+	237.104008	149.8
[M+H-H2O]+	181.138110	139.9
[M+HCOO]-	243.139051	166.6
[M+CH3COO]-	257.154701	187.8
[M+Na-2H]-	219.115516	153.9
[M]+	198.14030142	146.3
[M]-	198.14139858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe