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 192.7
[M+Na]+ 412.14138 201.7
[M-H]- 388.14488 199.3
[M+NH4]+ 407.18598 206.7
[M+K]+ 428.11532 200.0
[M+H-H2O]+ 372.14942 182.7
[M+HCOO]- 434.15036 205.7
[M+CH3COO]- 448.16601 201.9
[M+Na-2H]- 410.12683 191.6
[M]+ 389.15161 194.8
[M]- 389.15271 194.8
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.