CID 529436

21693-55-0

Structural Information

Molecular Formula

C₁₃H₁₈

SMILES

CC1CCCC2=C(C=C(C=C12)C)C

InChI

InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3

InChIKey

VJFBUCVRMBYHAH-UHFFFAOYSA-N

Compound name

1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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	137.8
[M+Na]+	197.130068	145.7
[M-H]-	173.133574	142.4
[M+NH4]+	192.174673	159.9
[M+K]+	213.104008	142.6
[M+H-H2O]+	157.138110	132.3
[M+HCOO]-	219.139051	158.1
[M+CH3COO]-	233.154701	184.9
[M+Na-2H]-	195.115516	143.1
[M]+	174.14030142	136.1
[M]-	174.14139858	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe