CID 9909677

155990-20-8

Structural Information

Molecular Formula
C22H27N3O3S
SMILES
CCN(CC)CCNC1=C2C(=C(C=C1)CNC=O)SC3=C(C2=O)C=C(C=C3)OC
InChI
InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
InChIKey
GWLFIMOOGVXSMZ-UHFFFAOYSA-N
Compound name
N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2453
Patents

413.1773 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18458 197.9
[M+Na]+ 436.16652 210.0
[M+NH4]+ 431.21112 205.1
[M+K]+ 452.14046 199.6
[M-H]- 412.17002 202.7
[M+Na-2H]- 434.15197 203.4
[M]+ 413.17675 201.4
[M]- 413.17785 201.4
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