CID 7406

Cumene

Structural Information

Molecular Formula

C₉H₁₂

SMILES

CC(C)C1=CC=CC=C1

InChI

InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey

RWGFKTVRMDUZSP-UHFFFAOYSA-N

Compound name

cumene

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 301
References: 187466
Patents: 120.0939 Da
Monoisotopic Mass: 3.7
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]+	121.101176	123.6
[M+Na]+	143.083118	130.8
[M-H]-	119.086624	127.4
[M+NH4]+	138.127723	146.2
[M+K]+	159.057058	129.6
[M+H-H2O]+	103.091160	118.5
[M+HCOO]-	165.092101	147.3
[M+CH3COO]-	179.107751	172.4
[M+Na-2H]-	141.068566	130.9
[M]+	120.09335142	123.0
[M]-	120.09444858	123.0

Literature stripe

literature stripe

Patent stripe

patents stripe