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]+ 406.154336 194.5
[M+Na]+ 428.136278 202.6
[M-H]- 404.139784 200.6
[M+NH4]+ 423.180883 204.6
[M+K]+ 444.110218 202.6
[M+H-H2O]+ 388.144320 183.6
[M+HCOO]- 450.145261 204.7
[M+CH3COO]- 464.160911 202.8
[M+Na-2H]- 426.121726 195.9
[M]+ 405.14651142 196.0
[M]- 405.14760858 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.