CID 3075833

N-methyl-1-(2-(3,4-dimethoxyphenylthio)phenyl)-2-propylamine oxalate

Structural Information

Molecular Formula
C18H23NO2S
SMILES
CC(CC1=CC=CC=C1SC2=CC(=C(C=C2)OC)OC)NC
InChI
InChI=1S/C18H23NO2S/c1-13(19-2)11-14-7-5-6-8-18(14)22-15-9-10-16(20-3)17(12-15)21-4/h5-10,12-13,19H,11H2,1-4H3
InChIKey
LPUQKAJQMWABRE-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.14496 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15224 174.6
[M+Na]+ 340.13418 181.0
[M-H]- 316.13768 181.2
[M+NH4]+ 335.17878 189.5
[M+K]+ 356.10812 176.7
[M+H-H2O]+ 300.14222 166.4
[M+HCOO]- 362.14316 192.8
[M+CH3COO]- 376.15881 210.8
[M+Na-2H]- 338.11963 175.0
[M]+ 317.14441 179.9
[M]- 317.14551 179.9
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.