CID 201330

5819-55-6

Structural Information

Molecular Formula

C₁₇H₂₉NOS

SMILES

CCCCCCCCOC1=C(C=C(C=C1)N)CSCC

InChI

InChI=1S/C17H29NOS/c1-3-5-6-7-8-9-12-19-17-11-10-16(18)13-15(17)14-20-4-2/h10-11,13H,3-9,12,14,18H2,1-2H3

InChIKey

JPCOHKDTPSFPMW-UHFFFAOYSA-N

Compound name

3-(ethylsulfanylmethyl)-4-octoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.197 Da
Monoisotopic Mass: 5.4
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]+	296.20428	172.3
[M+Na]+	318.18622	177.3
[M-H]-	294.18972	174.4
[M+NH4]+	313.23082	188.2
[M+K]+	334.16016	172.3
[M+H-H2O]+	278.19426	164.8
[M+HCOO]-	340.19520	189.4
[M+CH3COO]-	354.21085	207.6
[M+Na-2H]-	316.17167	171.2
[M]+	295.19645	177.6
[M]-	295.19755	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe