CID 9588967

181145-44-8

Structural Information

Molecular Formula
C18H21N3O4S2
SMILES
CN1C2=CC=CC=C2/C(=N\OCCN3CCOCC3)/C4=C(S1(=O)=O)C=CS4
InChI
InChI=1S/C18H21N3O4S2/c1-20-15-5-3-2-4-14(15)17(18-16(6-13-26-18)27(20,22)23)19-25-12-9-21-7-10-24-11-8-21/h2-6,13H,7-12H2,1H3/b19-17+
InChIKey
PTNDHERIMWSLPH-HTXNQAPBSA-N
Compound name
(E)-5-methyl-N-(2-morpholin-4-ylethoxy)-4,4-dioxothieno[3,2-c][2,1]benzothiazepin-10-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.09735 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10463 193.4
[M+Na]+ 430.08657 202.2
[M+NH4]+ 425.13117 201.1
[M+K]+ 446.06051 193.5
[M-H]- 406.09007 197.1
[M+Na-2H]- 428.07202 197.3
[M]+ 407.09680 196.7
[M]- 407.09790 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.