CID 57733616

3-methoxy-4-[(trifluoromethyl)sulfanyl]aniline

Structural Information

Molecular Formula

C₈H₈F₃NOS

SMILES

COC1=C(C=CC(=C1)N)SC(F)(F)F

InChI

InChI=1S/C8H8F3NOS/c1-13-6-4-5(12)2-3-7(6)14-8(9,10)11/h2-4H,12H2,1H3

InChIKey

JRADRLQUCWGTLM-UHFFFAOYSA-N

Compound name

3-methoxy-4-(trifluoromethylsulfanyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 223.02786 Da
Monoisotopic Mass: 2.9
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]+	224.03514	140.6
[M+Na]+	246.01708	149.9
[M-H]-	222.02058	140.4
[M+NH4]+	241.06168	159.2
[M+K]+	261.99102	146.2
[M+H-H2O]+	206.02512	132.3
[M+HCOO]-	268.02606	155.9
[M+CH3COO]-	282.04171	188.5
[M+Na-2H]-	244.00253	142.9
[M]+	223.02731	138.6
[M]-	223.02841	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe