CID 45933653

1159512-27-2

Structural Information

Molecular Formula

C₆H₆F₅NOS

SMILES

C1=CC(=C(C=C1S(F)(F)(F)(F)F)N)O

InChI

InChI=1S/C6H6F5NOS/c7-14(8,9,10,11)4-1-2-6(13)5(12)3-4/h1-3,13H,12H2

InChIKey

XWNMWJJEYUMLCP-UHFFFAOYSA-N

Compound name

2-amino-4-(pentafluoro-lambda6-sulfanyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 235.00903 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]+	236.01631	131.6
[M+Na]+	257.99825	142.3
[M-H]-	234.00175	128.1
[M+NH4]+	253.04285	149.2
[M+K]+	273.97219	137.5
[M+H-H2O]+	218.00629	123.1
[M+HCOO]-	280.00723	144.5
[M+CH3COO]-	294.02288	187.2
[M+Na-2H]-	255.98370	131.7
[M]+	235.00848	124.7
[M]-	235.00958	124.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe