CID 11615540

143782-23-4

Structural Information

Molecular Formula

C₉H₃F₃N₂S

SMILES

C1=CC(=C(C=C1N=C=S)C(F)(F)F)C#N

InChI

InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H

InChIKey

TYXKOMAQTWRDCR-UHFFFAOYSA-N

Compound name

4-isothiocyanato-2-(trifluoromethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 669
Patents: 227.9969 Da
Monoisotopic Mass: 3.9
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]+	229.004176	146.2
[M+Na]+	250.986118	157.7
[M-H]-	226.989624	148.0
[M+NH4]+	246.030723	163.5
[M+K]+	266.960058	153.8
[M+H-H2O]+	210.994160	131.6
[M+HCOO]-	272.995101	160.3
[M+CH3COO]-	287.010751	202.7
[M+Na-2H]-	248.971566	148.8
[M]+	227.99635142	139.5
[M]-	227.99744858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe