CID 9588973

181145-50-6

Structural Information

Molecular Formula
C19H25N5O3S
SMILES
CN1C=C2/C(=N/OCCN3CCCCC3)/C4=CC=CC=C4N(S(=O)(=O)C2=N1)C
InChI
InChI=1S/C19H25N5O3S/c1-22-14-16-18(21-27-13-12-24-10-6-3-7-11-24)15-8-4-5-9-17(15)23(2)28(25,26)19(16)20-22/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3/b21-18+
InChIKey
HITVXVOJNRNYKA-DYTRJAOYSA-N
Compound name
(E)-2,5-dimethyl-4,4-dioxo-N-(2-piperidin-1-ylethoxy)pyrazolo[3,4-c][2,1]benzothiazepin-10-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.16782 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17510 195.0
[M+Na]+ 426.15704 204.3
[M+NH4]+ 421.20164 201.4
[M+K]+ 442.13098 197.2
[M-H]- 402.16054 196.6
[M+Na-2H]- 424.14249 199.0
[M]+ 403.16727 197.1
[M]- 403.16837 197.1
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.