CID 9588971

181145-48-2

Structural Information

Molecular Formula
C18H23N5O3S
SMILES
CN1C=C2/C(=N/OCCN3CCCC3)/C4=CC=CC=C4N(S(=O)(=O)C2=N1)C
InChI
InChI=1S/C18H23N5O3S/c1-21-13-15-17(20-26-12-11-23-9-5-6-10-23)14-7-3-4-8-16(14)22(2)27(24,25)18(15)19-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3/b20-17+
InChIKey
WZSMARUBKOJBDY-LVZFUZTISA-N
Compound name
(E)-2,5-dimethyl-4,4-dioxo-N-(2-pyrrolidin-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

389.15216 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.15944 191.1
[M+Na]+ 412.14138 199.7
[M+NH4]+ 407.18598 197.6
[M+K]+ 428.11532 194.8
[M-H]- 388.14488 192.2
[M+Na-2H]- 410.12683 194.5
[M]+ 389.15161 193.0
[M]- 389.15271 193.0
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.