CID 1827540

129658-13-5

Structural Information

Molecular Formula
C16H27NO2S
SMILES
CCCCCSC1=C(C=C(C(=C1)OC)CCNC)OC
InChI
InChI=1S/C16H27NO2S/c1-5-6-7-10-20-16-12-14(18-3)13(8-9-17-2)11-15(16)19-4/h11-12,17H,5-10H2,1-4H3
InChIKey
VYUFRDMGURKYMP-UHFFFAOYSA-N
Compound name
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.17624 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18352 170.8
[M+Na]+ 320.16546 176.9
[M-H]- 296.16896 174.0
[M+NH4]+ 315.21006 187.1
[M+K]+ 336.13940 173.1
[M+H-H2O]+ 280.17350 163.4
[M+HCOO]- 342.17444 189.0
[M+CH3COO]- 356.19009 208.4
[M+Na-2H]- 318.15091 170.6
[M]+ 297.17569 178.6
[M]- 297.17679 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe