CID 135424841

(2s)-4-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-3-hydroxy-1-isopentyl-2-methyl-2h-pyrrol-5-one

Structural Information

Molecular Formula
C17H21N3O4S
SMILES
C[C@H]1C(=C(C(=O)N1CCC(C)C)C2=NS(=O)(=O)C3=CC=CC=C3N2)O
InChI
InChI=1S/C17H21N3O4S/c1-10(2)8-9-20-11(3)15(21)14(17(20)22)16-18-12-6-4-5-7-13(12)25(23,24)19-16/h4-7,10-11,21H,8-9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKey
QXEUZXIEICZRNP-NSHDSACASA-N
Compound name
(2S)-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2-methyl-1-(3-methylbutyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.12527 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13255 182.3
[M+Na]+ 386.11449 192.4
[M-H]- 362.11799 184.3
[M+NH4]+ 381.15909 195.5
[M+K]+ 402.08843 186.5
[M+H-H2O]+ 346.12253 175.8
[M+HCOO]- 408.12347 191.7
[M+CH3COO]- 422.13912 210.2
[M+Na-2H]- 384.09994 180.7
[M]+ 363.12472 185.6
[M]- 363.12582 185.6
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

No patent data available for this compound.