CID 515409

Schembl11818226

Structural Information

Molecular Formula
C25H32N2O2S
SMILES
CCN(CC)CC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CN(CC)CC
InChI
InChI=1S/C25H32N2O2S/c1-5-26(6-2)16-22(28)18-9-11-24-20(13-18)15-21-14-19(10-12-25(21)30-24)23(29)17-27(7-3)8-4/h9-14H,5-8,15-17H2,1-4H3
InChIKey
HEWLEQCGRATWEC-UHFFFAOYSA-N
Compound name
2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

424.21844 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.22572 204.1
[M+Na]+ 447.20766 206.6
[M-H]- 423.21116 209.8
[M+NH4]+ 442.25226 216.8
[M+K]+ 463.18160 203.1
[M+H-H2O]+ 407.21570 194.9
[M+HCOO]- 469.21664 217.4
[M+CH3COO]- 483.23229 242.1
[M+Na-2H]- 445.19311 202.8
[M]+ 424.21789 210.1
[M]- 424.21899 210.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe