CID 9588959

181145-38-0

Structural Information

Molecular Formula
C18H21N3O3S2
SMILES
CN1C2=CC=CC=C2/C(=N\OCCN3CCCC3)/C4=CSC=C4S1(=O)=O
InChI
InChI=1S/C18H21N3O3S2/c1-20-16-7-3-2-6-14(16)18(15-12-25-13-17(15)26(20,22)23)19-24-11-10-21-8-4-5-9-21/h2-3,6-7,12-13H,4-5,8-11H2,1H3/b19-18+
InChIKey
RVPKATRZNWFJPM-VHEBQXMUSA-N
Compound name
(E)-5-methyl-4,4-dioxo-N-(2-pyrrolidin-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

391.10245 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10973 189.7
[M+Na]+ 414.09167 197.7
[M+NH4]+ 409.13627 197.8
[M+K]+ 430.06561 190.2
[M-H]- 390.09517 192.2
[M+Na-2H]- 412.07712 193.6
[M]+ 391.10190 192.4
[M]- 391.10300 192.4
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.