CID 3018679

76806-14-9

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂S

SMILES

C1=CC=C(C(=C1)N=C=O)SCCCCCCN=C=O

InChI

InChI=1S/C14H16N2O2S/c17-11-15-9-5-1-2-6-10-19-14-8-4-3-7-13(14)16-12-18/h3-4,7-8H,1-2,5-6,9-10H2

InChIKey

IZBAMDYBRZXAAW-UHFFFAOYSA-N

Compound name

1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 276.09326 Da
Monoisotopic Mass: 5.4
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]+	277.100536	162.5
[M+Na]+	299.082478	169.0
[M-H]-	275.085984	168.2
[M+NH4]+	294.127083	179.8
[M+K]+	315.056418	164.8
[M+H-H2O]+	259.090520	154.3
[M+HCOO]-	321.091461	186.1
[M+CH3COO]-	335.107111	205.6
[M+Na-2H]-	297.067926	165.9
[M]+	276.09271142	168.7
[M]-	276.09380858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe