CID 12848143

Trimethyltetralin

Structural Information

Molecular Formula

C₁₃H₁₈

SMILES

CC1CCC2=CC=CC=C2C1(C)C

InChI

InChI=1S/C13H18/c1-10-8-9-11-6-4-5-7-12(11)13(10,2)3/h4-7,10H,8-9H2,1-3H3

InChIKey

IAQAPEXRLKMQMO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 174.14085 Da
Monoisotopic Mass: 4.4
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