CID 2777336

175205-33-1

Structural Information

Molecular Formula

C₈H₄F₃NOS

SMILES

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

InChI

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

InChIKey

ZFEJYPIWOGCCFS-UHFFFAOYSA-N

Compound name

1-isothiocyanato-2-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 218.99657 Da
Monoisotopic Mass: 4.5
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	138.6
[M+Na]+	241.98579	148.2
[M-H]-	217.98929	140.2
[M+NH4]+	237.03039	158.0
[M+K]+	257.95973	144.6
[M+H-H2O]+	201.99383	130.0
[M+HCOO]-	263.99477	156.5
[M+CH3COO]-	278.01042	188.2
[M+Na-2H]-	239.97124	143.0
[M]+	218.99602	137.7
[M]-	218.99712	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe