CID 826361

1-propanamine, n,n-dimethyl-3-(2-((methylthio)methyl)-9h-thioxanthen-9-ylidene)-, ethanedioate (1:1)

Structural Information

Molecular Formula
C20H23NS2
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2SC3=C1C=C(C=C3)CSC
InChI
InChI=1S/C20H23NS2/c1-21(2)12-6-8-16-17-7-4-5-9-19(17)23-20-11-10-15(14-22-3)13-18(16)20/h4-5,7-11,13H,6,12,14H2,1-3H3/b16-8+
InChIKey
PCWVLVJUKAYIFC-LZYBPNLTSA-N
Compound name
(3E)-N,N-dimethyl-3-[2-(methylsulfanylmethyl)thioxanthen-9-ylidene]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1272 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13448 174.6
[M+Na]+ 364.11642 181.5
[M-H]- 340.11992 179.7
[M+NH4]+ 359.16102 191.6
[M+K]+ 380.09036 174.7
[M+H-H2O]+ 324.12446 167.4
[M+HCOO]- 386.12540 184.6
[M+CH3COO]- 400.14105 184.6
[M+Na-2H]- 362.10187 176.7
[M]+ 341.12665 178.7
[M]- 341.12775 178.7
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.