CID 54560693

4-(pentafluorosulfanyl)phenyl isocyanate

Structural Information

Molecular Formula

C₇H₄F₅NOS

SMILES

C1=CC(=CC=C1N=C=O)S(F)(F)(F)(F)F

InChI

InChI=1S/C7H4F5NOS/c8-15(9,10,11,12)7-3-1-6(2-4-7)13-5-14/h1-4H

InChIKey

ZQIFUGCBLHVOBX-UHFFFAOYSA-N

Compound name

pentafluoro-(4-isocyanatophenyl)-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 244.99338 Da
Monoisotopic Mass: 6.0
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]+	246.00066	148.8
[M+Na]+	267.98260	155.4
[M+NH4]+	263.02720	152.7
[M+K]+	283.95654	149.1
[M-H]-	243.98610	144.6
[M+Na-2H]-	265.96805	151.5
[M]+	244.99283	148.4
[M]-	244.99393	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe