CID 135465446

Schembl7261578

Structural Information

Molecular Formula
C18H23N3O4S
SMILES
CC(C)CCN1C(=O)C(=C(C1(C)C)O)C2=NS(=O)(=O)C3=CC=CC=C3N2
InChI
InChI=1S/C18H23N3O4S/c1-11(2)9-10-21-17(23)14(15(22)18(21,3)4)16-19-12-7-5-6-8-13(12)26(24,25)20-16/h5-8,11,22H,9-10H2,1-4H3,(H,19,20)
InChIKey
HENDQFWOWBBTAQ-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5,5-dimethyl-1-(3-methylbutyl)pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

377.14093 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14821 183.8
[M+Na]+ 400.13015 194.3
[M-H]- 376.13365 185.7
[M+NH4]+ 395.17475 198.4
[M+K]+ 416.10409 188.7
[M+H-H2O]+ 360.13819 177.8
[M+HCOO]- 422.13913 192.9
[M+CH3COO]- 436.15478 212.7
[M+Na-2H]- 398.11560 183.5
[M]+ 377.14038 187.9
[M]- 377.14148 187.9
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