CID 2735934

2-amino-3-(methylthiomethyl)benzotrifluoride

Structural Information

Molecular Formula

C₉H₁₀F₃NS

SMILES

CSCC1=C(C(=CC=C1)C(F)(F)F)N

InChI

InChI=1S/C9H10F3NS/c1-14-5-6-3-2-4-7(8(6)13)9(10,11)12/h2-4H,5,13H2,1H3

InChIKey

AWUFEMPPABUXSZ-UHFFFAOYSA-N

Compound name

2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 221.0486 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]+	222.05588	148.2
[M+Na]+	244.03782	156.8
[M+NH4]+	239.08242	154.7
[M+K]+	260.01176	149.5
[M-H]-	220.04132	146.4
[M+Na-2H]-	242.02327	151.9
[M]+	221.04805	149.1
[M]-	221.04915	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe