CID 117418

14371-82-5

Structural Information

Molecular Formula

C₇H₄F₃NO₂S

SMILES

C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])S

InChI

InChI=1S/C7H4F3NO2S/c8-7(9,10)4-1-2-6(14)5(3-4)11(12)13/h1-3,14H

InChIKey

HUJMWBOFGAQSMR-UHFFFAOYSA-N

Compound name

2-nitro-4-(trifluoromethyl)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 222.99149 Da
Monoisotopic Mass: 2.3
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]+	223.99877	137.2
[M+Na]+	245.98071	147.2
[M+NH4]+	241.02531	143.6
[M+K]+	261.95465	143.4
[M-H]-	221.98421	135.8
[M+Na-2H]-	243.96616	141.6
[M]+	222.99094	138.4
[M]-	222.99204	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe