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 196.4
[M+Na]+ 426.15704 204.1
[M-H]- 402.16054 201.7
[M+NH4]+ 421.20164 207.9
[M+K]+ 442.13098 202.4
[M+H-H2O]+ 386.16508 185.3
[M+HCOO]- 448.16602 206.9
[M+CH3COO]- 462.18167 204.4
[M+Na-2H]- 424.14249 196.9
[M]+ 403.16727 196.5
[M]- 403.16837 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.