CID 524160

22975-62-8

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

CCCC1=CC=C(C=C1)C(C)C

InChI

InChI=1S/C12H18/c1-4-5-11-6-8-12(9-7-11)10(2)3/h6-10H,4-5H2,1-3H3

InChIKey

FRGDRCOOSXPXDK-UHFFFAOYSA-N

Compound name

1-propan-2-yl-4-propylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 251
Patents: 162.14085 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]+	163.148126	136.9
[M+Na]+	185.130068	143.8
[M-H]-	161.133574	140.5
[M+NH4]+	180.174673	158.1
[M+K]+	201.104008	141.8
[M+H-H2O]+	145.138110	131.4
[M+HCOO]-	207.139051	159.6
[M+CH3COO]-	221.154701	182.5
[M+Na-2H]-	183.115516	141.8
[M]+	162.14030142	137.8
[M]-	162.14139858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe