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: 158145
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]+	121.10118	123.6
[M+Na]+	143.08312	130.8
[M-H]-	119.08662	127.4
[M+NH4]+	138.12772	146.2
[M+K]+	159.05706	129.6
[M+H-H2O]+	103.09116	118.5
[M+HCOO]-	165.09210	147.3
[M+CH3COO]-	179.10775	172.4
[M+Na-2H]-	141.06857	130.9
[M]+	120.09335	123.0
[M]-	120.09445	123.0

Literature stripe

literature stripe

Patent stripe

patents stripe