CID 3075827

128959-18-2

Structural Information

Molecular Formula
C17H21NO2S
SMILES
CC(CC1=CC=CC=C1SC2=CC(=C(C=C2)OC)OC)N
InChI
InChI=1S/C17H21NO2S/c1-12(18)10-13-6-4-5-7-17(13)21-14-8-9-15(19-2)16(11-14)20-3/h4-9,11-12H,10,18H2,1-3H3
InChIKey
ZUPFLSCORDEOGB-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1293 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13658 170.7
[M+Na]+ 326.11852 177.5
[M-H]- 302.12202 177.0
[M+NH4]+ 321.16312 186.0
[M+K]+ 342.09246 173.2
[M+H-H2O]+ 286.12656 162.8
[M+HCOO]- 348.12750 188.6
[M+CH3COO]- 362.14315 207.3
[M+Na-2H]- 324.10397 170.6
[M]+ 303.12875 174.7
[M]- 303.12985 174.7
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.