CID 201500

M&b 5885

Structural Information

Molecular Formula

C₁₆H₂₇NOS

SMILES

CCCCCCCCOC1=C(C=C(C=C1)N)CSC

InChI

InChI=1S/C16H27NOS/c1-3-4-5-6-7-8-11-18-16-10-9-15(17)12-14(16)13-19-2/h9-10,12H,3-8,11,13,17H2,1-2H3

InChIKey

OKCRLAAOLLXQSY-UHFFFAOYSA-N

Compound name

3-(methylsulfanylmethyl)-4-octoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.18134 Da
Monoisotopic Mass: 5.1
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]+	282.18862	168.0
[M+Na]+	304.17056	173.4
[M-H]-	280.17406	170.3
[M+NH4]+	299.21516	184.5
[M+K]+	320.14450	168.7
[M+H-H2O]+	264.17860	160.7
[M+HCOO]-	326.17954	185.4
[M+CH3COO]-	340.19519	204.6
[M+Na-2H]-	302.15601	167.3
[M]+	281.18079	172.9
[M]-	281.18189	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe