CID 15250664

Cyanic acid, thiodi-4,1-phenylene ester

Structural Information

Molecular Formula

C₁₄H₈N₂O₂S

SMILES

C1=CC(=CC=C1OC#N)SC2=CC=C(C=C2)OC#N

InChI

InChI=1S/C14H8N2O2S/c15-9-17-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)18-10-16/h1-8H

InChIKey

CNUHQZDDTLOZRY-UHFFFAOYSA-N

Compound name

[4-(4-cyanatophenyl)sulfanylphenyl] cyanate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3279
Patents: 268.03064 Da
Monoisotopic Mass: 4.0
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]+	269.03792	174.1
[M+Na]+	291.01986	185.4
[M-H]-	267.02336	179.7
[M+NH4]+	286.06446	185.4
[M+K]+	306.99380	180.0
[M+H-H2O]+	251.02790	158.4
[M+HCOO]-	313.02884	183.9
[M+CH3COO]-	327.04449	222.5
[M+Na-2H]-	289.00531	174.7
[M]+	268.03009	168.9
[M]-	268.03119	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe