CID 68057

1,1,6-trimethyltetralin

Structural Information

Molecular Formula

C₁₃H₁₈

SMILES

CC1=CC2=C(C=C1)C(CCC2)(C)C

InChI

InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3

InChIKey

LTMQZVLXCLQPCT-UHFFFAOYSA-N

Compound name

4,4,7-trimethyl-2,3-dihydro-1H-naphthalene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 4433
Patents: 174.14085 Da
Monoisotopic Mass: 4.5
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]+	175.148126	138.2
[M+Na]+	197.130068	146.2
[M-H]-	173.133574	142.8
[M+NH4]+	192.174673	162.1
[M+K]+	213.104008	143.2
[M+H-H2O]+	157.138110	133.0
[M+HCOO]-	219.139051	158.5
[M+CH3COO]-	233.154701	183.4
[M+Na-2H]-	195.115516	145.2
[M]+	174.14030142	136.4
[M]-	174.14139858	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe