CID 16770591

926247-77-0

Structural Information

Molecular Formula

C₈H₆F₃NOS

SMILES

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

InChI

InChI=1S/C8H6F3NOS/c9-8(10,11)13-6-4-2-1-3-5(6)7(12)14/h1-4H,(H2,12,14)

InChIKey

WVRLRVCJDVSKRC-UHFFFAOYSA-N

Compound name

2-(trifluoromethoxy)benzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 221.01222 Da
Monoisotopic Mass: 2.6
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]+	222.01950	140.0
[M+Na]+	244.00144	148.4
[M-H]-	220.00494	139.5
[M+NH4]+	239.04604	158.2
[M+K]+	259.97538	144.6
[M+H-H2O]+	204.00948	131.7
[M+HCOO]-	266.01042	154.5
[M+CH3COO]-	280.02607	187.3
[M+Na-2H]-	241.98689	141.8
[M]+	221.01167	136.3
[M]-	221.01277	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe