CID 135465447

Schembl7264878

Structural Information

Molecular Formula
C18H21N3O4S
SMILES
CC(C)CCN1C(=O)C(=C(C12CC2)O)C3=NS(=O)(=O)C4=CC=CC=C4N3
InChI
InChI=1S/C18H21N3O4S/c1-11(2)7-10-21-17(23)14(15(22)18(21)8-9-18)16-19-12-5-3-4-6-13(12)26(24,25)20-16/h3-6,11,22H,7-10H2,1-2H3,(H,19,20)
InChIKey
CEAVHWACRQJKGH-UHFFFAOYSA-N
Compound name
6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

375.12527 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13255 188.9
[M+Na]+ 398.11449 200.4
[M-H]- 374.11799 192.9
[M+NH4]+ 393.15909 198.8
[M+K]+ 414.08843 193.9
[M+H-H2O]+ 358.12253 183.5
[M+HCOO]- 420.12347 197.7
[M+CH3COO]- 434.13912 197.7
[M+Na-2H]- 396.09994 189.2
[M]+ 375.12472 194.4
[M]- 375.12582 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe