CID 8680

Sec-butylbenzene

Structural Information

Molecular Formula

C₁₀H₁₄

SMILES

CCC(C)C1=CC=CC=C1

InChI

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

InChIKey

ZJMWRROPUADPEA-UHFFFAOYSA-N

Compound name

butan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 11
References: 20607
Patents: 134.10954 Da
Monoisotopic Mass: 4.2
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	128.4
[M+Na]+	157.098758	135.2
[M-H]-	133.102264	132.0
[M+NH4]+	152.143363	150.4
[M+K]+	173.072698	133.7
[M+H-H2O]+	117.106800	123.1
[M+HCOO]-	179.107741	151.7
[M+CH3COO]-	193.123391	175.4
[M+Na-2H]-	155.084206	135.1
[M]+	134.10899142	128.1
[M]-	134.11008858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe