CID 583033

Schembl15914233

Structural Information

Molecular Formula

C₁₃H₁₈

SMILES

CC(C)C=CC(C)C1=CC=CC=C1

InChI

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

InChIKey

VKZZGLZQWTWKTP-UHFFFAOYSA-N

Compound name

5-methylhex-3-en-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 174.14085 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]+	175.148126	141.4
[M+Na]+	197.130068	147.1
[M-H]-	173.133574	144.6
[M+NH4]+	192.174673	161.7
[M+K]+	213.104008	144.6
[M+H-H2O]+	157.138110	135.6
[M+HCOO]-	219.139051	162.9
[M+CH3COO]-	233.154701	183.7
[M+Na-2H]-	195.115516	145.2
[M]+	174.14030142	140.8
[M]-	174.14139858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe