CID 6914415

181145-42-6

Structural Information

Molecular Formula
C18H21N3O3S2
SMILES
CN1C2=CC=CC=C2/C(=N\OCCN3CCCC3)/C4=C(S1(=O)=O)C=CS4
InChI
InChI=1S/C18H21N3O3S2/c1-20-15-7-3-2-6-14(15)17(18-16(8-13-25-18)26(20,22)23)19-24-12-11-21-9-4-5-10-21/h2-3,6-8,13H,4-5,9-12H2,1H3/b19-17+
InChIKey
TUHYMXGELHONJE-HTXNQAPBSA-N
Compound name
(E)-5-methyl-4,4-dioxo-N-(2-pyrrolidin-1-ylethoxy)thieno[3,2-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10973 194.5
[M+Na]+ 414.09167 202.2
[M-H]- 390.09517 202.3
[M+NH4]+ 409.13627 210.9
[M+K]+ 430.06561 200.3
[M+H-H2O]+ 374.09971 187.9
[M+HCOO]- 436.10065 204.9
[M+CH3COO]- 450.11630 203.6
[M+Na-2H]- 412.07712 193.3
[M]+ 391.10190 196.5
[M]- 391.10300 196.5
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.