CID 826715

Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-n,n-dimethyl-, hydrochloride

Structural Information

Molecular Formula
C17H21NO2S
SMILES
CN(C)CC1=CC=CC=C1SC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C17H21NO2S/c1-18(2)12-13-7-5-6-8-17(13)21-14-9-10-15(19-3)16(11-14)20-4/h5-11H,12H2,1-4H3
InChIKey
WIWAVSPKHCRIKC-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

303.1293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13658 170.3
[M+Na]+ 326.11852 177.6
[M-H]- 302.12202 178.6
[M+NH4]+ 321.16312 186.5
[M+K]+ 342.09246 174.4
[M+H-H2O]+ 286.12656 161.9
[M+HCOO]- 348.12750 190.3
[M+CH3COO]- 362.14315 210.4
[M+Na-2H]- 324.10397 171.5
[M]+ 303.12875 177.1
[M]- 303.12985 177.1
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.