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

2464
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 195.8
[M+Na]+ 436.16652 202.8
[M-H]- 412.17002 201.9
[M+NH4]+ 431.21112 208.9
[M+K]+ 452.14046 197.8
[M+H-H2O]+ 396.17456 186.5
[M+HCOO]- 458.17550 215.7
[M+CH3COO]- 472.19115 237.7
[M+Na-2H]- 434.15197 200.1
[M]+ 413.17675 205.0
[M]- 413.17785 205.0
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