CID 3035776

Win-33377

Structural Information

Molecular Formula
C21H27N3O3S2
SMILES
CCN(CC)CCNC1=C2C(=C(C=C1)CNS(=O)(=O)C)SC3=CC=CC=C3C2=O
InChI
InChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3
InChIKey
NAMOLZVVTPNNTE-UHFFFAOYSA-N
Compound name
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

59
Patents

433.14938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.15666 197.2
[M+Na]+ 456.13860 203.8
[M-H]- 432.14210 202.2
[M+NH4]+ 451.18320 209.2
[M+K]+ 472.11254 197.5
[M+H-H2O]+ 416.14664 188.8
[M+HCOO]- 478.14758 210.3
[M+CH3COO]- 492.16323 237.0
[M+Na-2H]- 454.12405 203.4
[M]+ 433.14883 205.2
[M]- 433.14993 205.2
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