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]+ 326.21483 180.6
[M+Na]+ 348.19677 184.6
[M-H]- 324.20027 182.0
[M+NH4]+ 343.24137 194.8
[M+K]+ 364.17071 180.6
[M+H-H2O]+ 308.20481 173.3
[M+HCOO]- 370.20575 194.5
[M+CH3COO]- 384.22140 213.6
[M+Na-2H]- 346.18222 176.7
[M]+ 325.20700 185.9
[M]- 325.20810 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.