CID 9588961

181145-39-1

Structural Information

Molecular Formula
C19H23N3O3S2
SMILES
CN1C2=CC=CC=C2/C(=N\OCCN3CCCCC3)/C4=CSC=C4S1(=O)=O
InChI
InChI=1S/C19H23N3O3S2/c1-21-17-8-4-3-7-15(17)19(16-13-26-14-18(16)27(21,23)24)20-25-12-11-22-9-5-2-6-10-22/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3/b20-19+
InChIKey
QSMORAWSIZFCHX-FMQUCBEESA-N
Compound name
(E)-5-methyl-4,4-dioxo-N-(2-piperidin-1-ylethoxy)thieno[3,4-c][2,1]benzothiazepin-10-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.11807 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12535 196.1
[M+Na]+ 428.10729 202.1
[M-H]- 404.11079 202.6
[M+NH4]+ 423.15189 209.9
[M+K]+ 444.08123 200.3
[M+H-H2O]+ 388.11533 188.3
[M+HCOO]- 450.11627 203.9
[M+CH3COO]- 464.13192 203.9
[M+Na-2H]- 426.09274 196.5
[M]+ 405.11752 195.9
[M]- 405.11862 195.9
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.