CID 1716363

129658-31-7

Structural Information

Molecular Formula

C₁₈H₃₁NO₂S

SMILES

CCCCCCCSC1=C(C=C(C(=C1)OC)CCNC)OC

InChI

InChI=1S/C18H31NO2S/c1-5-6-7-8-9-12-22-18-14-16(20-3)15(10-11-19-2)13-17(18)21-4/h13-14,19H,5-12H2,1-4H3

InChIKey

QHYGSNAGFBDJNF-UHFFFAOYSA-N

Compound name

2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N-methylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 325.20755 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]+	326.214826	179.5
[M+Na]+	348.196768	184.7
[M-H]-	324.200274	182.3
[M+NH4]+	343.241373	194.7
[M+K]+	364.170708	180.4
[M+H-H2O]+	308.204810	171.7
[M+HCOO]-	370.205751	197.1
[M+CH3COO]-	384.221401	214.4
[M+Na-2H]-	346.182216	178.3
[M]+	325.20700142	188.0
[M]-	325.20809858	188.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe