CID 6445241

Cis-thiothixene oxide dimaleate

Structural Information

Molecular Formula
C23H29N3O3S2
SMILES
CN1CCN(CC1)CC/C=C/2\C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)S(=O)(=O)N(C)C
InChI
InChI=1S/C23H29N3O3S2/c1-24(2)31(28,29)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)30(23)27)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+
InChIKey
KRZOOYOELIEZOW-UFWORHAWSA-N
Compound name
(9E)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-10-oxothioxanthene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.16504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17232 205.3
[M+Na]+ 482.15426 210.7
[M-H]- 458.15776 209.7
[M+NH4]+ 477.19886 213.9
[M+K]+ 498.12820 203.9
[M+H-H2O]+ 442.16230 196.3
[M+HCOO]- 504.16324 208.6
[M+CH3COO]- 518.17889 235.6
[M+Na-2H]- 480.13971 206.7
[M]+ 459.16449 206.9
[M]- 459.16559 206.9
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.