CID 827373

2-((3,4-dimethoxyphenyl)thio)-n-methylbenzenemethanamine (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C16H19NO2S
SMILES
CNCC1=CC=CC=C1SC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C16H19NO2S/c1-17-11-12-6-4-5-7-16(12)20-13-8-9-14(18-2)15(10-13)19-3/h4-10,17H,11H2,1-3H3
InChIKey
RWAFMDVIGYZXSU-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.11365 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.12093 166.1
[M+Na]+ 312.10287 180.0
[M+NH4]+ 307.14747 175.1
[M+K]+ 328.07681 169.8
[M-H]- 288.10637 171.8
[M+Na-2H]- 310.08832 174.8
[M]+ 289.11310 170.3
[M]- 289.11420 170.3
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.