CID 11052885

58379-80-9

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C(C)[N+]#[C-]

InChI

InChI=1S/C10H11NO2S/c1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h4-7,9H,1-2H3

InChIKey

NGOUPILQFWOEET-UHFFFAOYSA-N

Compound name

1-(1-isocyanoethylsulfonyl)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 358
Patents: 209.05106 Da
Monoisotopic Mass: 1.7
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]+	210.058336	156.1
[M+Na]+	232.040278	166.0
[M-H]-	208.043784	159.1
[M+NH4]+	227.084883	172.8
[M+K]+	248.014218	158.0
[M+H-H2O]+	192.048320	148.7
[M+HCOO]-	254.049261	169.1
[M+CH3COO]-	268.064911	186.9
[M+Na-2H]-	230.025726	159.4
[M]+	209.05051142	149.9
[M]-	209.05160858	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe