CID 14774179

128273-52-9

Structural Information

Molecular Formula

C₉H₆F₃NOS

SMILES

C1=CC(=CC=C1CN=C=S)OC(F)(F)F

InChI

InChI=1S/C9H6F3NOS/c10-9(11,12)14-8-3-1-7(2-4-8)5-13-6-15/h1-4H,5H2

InChIKey

MCWUXZLJINGXET-UHFFFAOYSA-N

Compound name

1-(isothiocyanatomethyl)-4-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 233.01222 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]+	234.01950	143.2
[M+Na]+	256.00144	152.3
[M-H]-	232.00494	144.5
[M+NH4]+	251.04604	162.1
[M+K]+	271.97538	148.5
[M+H-H2O]+	216.00948	134.4
[M+HCOO]-	278.01042	160.7
[M+CH3COO]-	292.02607	191.2
[M+Na-2H]-	253.98689	147.1
[M]+	233.01167	142.6
[M]-	233.01277	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe