CID 3075839

2-((3,4-dimethoxyphenyl)thio)-n,n,alpha-trimethylbenzeneethanamine ethanedioate (1:1)

Structural Information

Molecular Formula
C19H25NO2S
SMILES
CC(CC1=CC=CC=C1SC2=CC(=C(C=C2)OC)OC)N(C)C
InChI
InChI=1S/C19H25NO2S/c1-14(20(2)3)12-15-8-6-7-9-19(15)23-16-10-11-17(21-4)18(13-16)22-5/h6-11,13-14H,12H2,1-5H3
InChIKey
GACPGDCZXXWKFP-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1606 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16788 179.3
[M+Na]+ 354.14982 185.3
[M-H]- 330.15332 187.2
[M+NH4]+ 349.19442 194.3
[M+K]+ 370.12376 182.3
[M+H-H2O]+ 314.15786 170.7
[M+HCOO]- 376.15880 197.6
[M+CH3COO]- 390.17445 217.2
[M+Na-2H]- 352.13527 178.5
[M]+ 331.16005 186.2
[M]- 331.16115 186.2
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.