CID 3075994

129658-16-8

Structural Information

Molecular Formula
C18H31NO2S
SMILES
CCCCCSC1=C(C=C(C(=C1)O)C(CNC)C(C)C)OC
InChI
InChI=1S/C18H31NO2S/c1-6-7-8-9-22-18-11-16(20)14(10-17(18)21-5)15(12-19-4)13(2)3/h10-11,13,15,19-20H,6-9,12H2,1-5H3
InChIKey
GBWZKWXAMNEFFC-UHFFFAOYSA-N
Compound name
4-methoxy-2-[3-methyl-1-(methylamino)butan-2-yl]-5-pentylsulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.20755 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.214826 180.6
[M+Na]+ 348.196768 184.6
[M-H]- 324.200274 182.0
[M+NH4]+ 343.241373 194.8
[M+K]+ 364.170708 180.6
[M+H-H2O]+ 308.204810 173.3
[M+HCOO]- 370.205751 194.5
[M+CH3COO]- 384.221401 213.6
[M+Na-2H]- 346.182216 176.7
[M]+ 325.20700142 185.9
[M]- 325.20809858 185.9
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

No patent data available for this compound.