CID 515393

3,6-bis(2-diethylaminoethylsulfanyl)xanthen-9-one

Structural Information

Molecular Formula
C25H34N2O2S2
SMILES
CCN(CC)CCSC1=CC2=C(C=C1)C(=O)C3=C(O2)C=C(C=C3)SCCN(CC)CC
InChI
InChI=1S/C25H34N2O2S2/c1-5-26(6-2)13-15-30-19-9-11-21-23(17-19)29-24-18-20(10-12-22(24)25(21)28)31-16-14-27(7-3)8-4/h9-12,17-18H,5-8,13-16H2,1-4H3
InChIKey
XTDUPGDARGRTGU-UHFFFAOYSA-N
Compound name
3,6-bis[2-(diethylamino)ethylsulfanyl]xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

458.20618 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.21346 209.6
[M+Na]+ 481.19540 215.5
[M-H]- 457.19890 216.4
[M+NH4]+ 476.24000 220.8
[M+K]+ 497.16934 210.7
[M+H-H2O]+ 441.20344 200.2
[M+HCOO]- 503.20438 221.4
[M+CH3COO]- 517.22003 245.2
[M+Na-2H]- 479.18085 211.3
[M]+ 458.20563 221.7
[M]- 458.20673 221.7
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