CID 136167888

Schembl6236122

Structural Information

Molecular Formula
C22H23N3O4S
SMILES
CC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=CC=CC=C4N(C3=O)CCC(C)C)O
InChI
InChI=1S/C22H23N3O4S/c1-13(2)10-11-25-17-7-5-4-6-15(17)20(26)19(22(25)27)21-23-16-9-8-14(3)12-18(16)30(28,29)24-21/h4-9,12-13,26H,10-11H2,1-3H3,(H,23,24)
InChIKey
JXWIYIADJSKAIG-UHFFFAOYSA-N
Compound name
4-hydroxy-1-(3-methylbutyl)-3-(7-methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

425.14093 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14821 199.6
[M+Na]+ 448.13015 210.2
[M-H]- 424.13365 202.0
[M+NH4]+ 443.17475 209.0
[M+K]+ 464.10409 202.7
[M+H-H2O]+ 408.13819 190.3
[M+HCOO]- 470.13913 207.2
[M+CH3COO]- 484.15478 207.5
[M+Na-2H]- 446.11560 201.7
[M]+ 425.14038 203.8
[M]- 425.14148 203.8
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