CID 2757317

3-(4-tert-butylphenyl)-1-propene

Structural Information

Molecular Formula

C₁₃H₁₈

SMILES

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

InChI

InChI=1S/C13H18/c1-5-6-11-7-9-12(10-8-11)13(2,3)4/h5,7-10H,1,6H2,2-4H3

InChIKey

ZCCJDSYKFPGANQ-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-prop-2-enylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 174.14085 Da
Monoisotopic Mass: 4.7
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	139.7
[M+Na]+	197.130068	147.3
[M-H]-	173.133574	143.4
[M+NH4]+	192.174673	160.6
[M+K]+	213.104008	144.4
[M+H-H2O]+	157.138110	134.7
[M+HCOO]-	219.139051	161.7
[M+CH3COO]-	233.154701	183.5
[M+Na-2H]-	195.115516	145.9
[M]+	174.14030142	140.3
[M]-	174.14139858	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe