CID 7705

Butylbenzene

Structural Information

Molecular Formula

C₁₀H₁₄

SMILES

CCCCC1=CC=CC=C1

InChI

InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

InChIKey

OCKPCBLVNKHBMX-UHFFFAOYSA-N

Compound name

butylbenzene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 96
References: 89198
Patents: 134.10954 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]+	135.116816	128.0
[M+Na]+	157.098758	135.1
[M-H]-	133.102264	131.5
[M+NH4]+	152.143363	150.1
[M+K]+	173.072698	133.1
[M+H-H2O]+	117.106800	122.6
[M+HCOO]-	179.107741	152.4
[M+CH3COO]-	193.123391	174.6
[M+Na-2H]-	155.084206	136.0
[M]+	134.10899142	128.4
[M]-	134.11008858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe