CID 26596669

2-nitro-4-[(trifluoromethyl)thio]phenol

Structural Information

Molecular Formula

C₇H₄F₃NO₃S

SMILES

C1=CC(=C(C=C1SC(F)(F)F)[N+](=O)[O-])O

InChI

InChI=1S/C7H4F3NO3S/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14/h1-3,12H

InChIKey

NOMKRMHMFZTWBR-UHFFFAOYSA-N

Compound name

2-nitro-4-(trifluoromethylsulfanyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 238.9864 Da
Monoisotopic Mass: 3.6
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]+	239.99368	139.4
[M+Na]+	261.97562	148.3
[M+NH4]+	257.02022	144.9
[M+K]+	277.94956	145.4
[M-H]-	237.97912	137.0
[M+Na-2H]-	259.96107	142.9
[M]+	238.98585	140.0
[M]-	238.98695	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe