CID 9588975

181145-52-8

Structural Information

Molecular Formula
C18H23N5O4S
SMILES
CN1C=C2/C(=N/OCCN3CCOCC3)/C4=CC=CC=C4N(S(=O)(=O)C2=N1)C
InChI
InChI=1S/C18H23N5O4S/c1-21-13-15-17(20-27-12-9-23-7-10-26-11-8-23)14-5-3-4-6-16(14)22(2)28(24,25)18(15)19-21/h3-6,13H,7-12H2,1-2H3/b20-17+
InChIKey
ZNIQOHPVFXMIOS-LVZFUZTISA-N
Compound name
(E)-2,5-dimethyl-N-(2-morpholin-4-ylethoxy)-4,4-dioxopyrazolo[3,4-c][2,1]benzothiazepin-10-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.14706 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15434 194.5
[M+Na]+ 428.13628 202.6
[M-H]- 404.13978 200.6
[M+NH4]+ 423.18088 204.6
[M+K]+ 444.11022 202.6
[M+H-H2O]+ 388.14432 183.6
[M+HCOO]- 450.14526 204.7
[M+CH3COO]- 464.16091 202.8
[M+Na-2H]- 426.12173 195.9
[M]+ 405.14651 196.0
[M]- 405.14761 196.0
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.