CID 515410

Schembl11732533

Structural Information

Molecular Formula
C27H36N2O2S
SMILES
CCN(CC)CCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCN(CC)CC
InChI
InChI=1S/C27H36N2O2S/c1-5-28(6-2)15-13-24(30)20-9-11-26-22(17-20)19-23-18-21(10-12-27(23)32-26)25(31)14-16-29(7-3)8-4/h9-12,17-18H,5-8,13-16,19H2,1-4H3
InChIKey
QVYVNEVMHNYYJN-UHFFFAOYSA-N
Compound name
3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

452.24976 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.25704 212.9
[M+Na]+ 475.23898 214.5
[M-H]- 451.24248 218.2
[M+NH4]+ 470.28358 224.4
[M+K]+ 491.21292 210.6
[M+H-H2O]+ 435.24702 203.4
[M+HCOO]- 497.24796 225.6
[M+CH3COO]- 511.26361 247.8
[M+Na-2H]- 473.22443 210.6
[M]+ 452.24921 219.6
[M]- 452.25031 219.6
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