CID 44350301

Aleph-4

Structural Information

Molecular Formula
C14H23NO2S
SMILES
CC(C)SC1=C(C=C(C(=C1)OC)CC(C)N)OC
InChI
InChI=1S/C14H23NO2S/c1-9(2)18-14-8-12(16-4)11(6-10(3)15)7-13(14)17-5/h7-10H,6,15H2,1-5H3
InChIKey
BCWCXWKCQMBFBQ-UHFFFAOYSA-N
Compound name
1-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

187
Patents

269.14496 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.152236 163.3
[M+Na]+ 292.134178 169.5
[M-H]- 268.137684 166.4
[M+NH4]+ 287.178783 180.2
[M+K]+ 308.108118 167.0
[M+H-H2O]+ 252.142220 156.5
[M+HCOO]- 314.143161 179.4
[M+CH3COO]- 328.158811 203.6
[M+Na-2H]- 290.119626 160.7
[M]+ 269.14441142 168.1
[M]- 269.14550858 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe