CID 2733391

3-(trifluoromethylthio)phenyl isocyanate

Structural Information

Molecular Formula

C₈H₄F₃NOS

SMILES

C1=CC(=CC(=C1)SC(F)(F)F)N=C=O

InChI

InChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H

InChIKey

UKQVTGGTRAIGHZ-UHFFFAOYSA-N

Compound name

1-isocyanato-3-(trifluoromethylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 218.99657 Da
Monoisotopic Mass: 4.4
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]+	220.00385	146.7
[M+Na]+	241.98579	155.5
[M+NH4]+	237.03039	152.8
[M+K]+	257.95973	148.1
[M-H]-	217.98929	144.6
[M+Na-2H]-	239.97124	151.1
[M]+	218.99602	147.5
[M]-	218.99712	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe