CID 47002735

4-(cyclohexylsulfanyl)-2-methylaniline

Structural Information

Molecular Formula

C₁₃H₁₉NS

SMILES

CC1=C(C=CC(=C1)SC2CCCCC2)N

InChI

InChI=1S/C13H19NS/c1-10-9-12(7-8-13(10)14)15-11-5-3-2-4-6-11/h7-9,11H,2-6,14H2,1H3

InChIKey

OOGYGQCVDMVGCA-UHFFFAOYSA-N

Compound name

4-cyclohexylsulfanyl-2-methylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 221.12383 Da
Monoisotopic Mass: 3.9
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]+	222.131106	149.0
[M+Na]+	244.113048	154.4
[M-H]-	220.116554	154.6
[M+NH4]+	239.157653	167.4
[M+K]+	260.086988	149.9
[M+H-H2O]+	204.121090	142.2
[M+HCOO]-	266.122031	164.7
[M+CH3COO]-	280.137681	190.2
[M+Na-2H]-	242.098496	149.7
[M]+	221.12328142	144.9
[M]-	221.12437858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe