CID 7450

1,3-diisopropylbenzene

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

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

InChI

InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3

InChIKey

UNEATYXSUBPPKP-UHFFFAOYSA-N

Compound name

1,3-di(propan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 98
References: 9109
Patents: 162.14085 Da
Monoisotopic Mass: 4.8
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]+	163.14813	137.7
[M+Na]+	185.13007	150.9
[M+NH4]+	180.17467	147.3
[M+K]+	201.10401	143.9
[M-H]-	161.13357	140.8
[M+Na-2H]-	183.11552	144.9
[M]+	162.14030	140.6
[M]-	162.14140	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe