CID 135405882

Chembl479977

Structural Information

Molecular Formula
C25H28N2O4S
SMILES
CCCCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O)CCCC
InChI
InChI=1S/C25H28N2O4S/c1-3-5-15-25(16-6-4-2)18-12-8-7-11-17(18)22(28)21(23(25)29)24-26-19-13-9-10-14-20(19)32(30,31)27-24/h7-14,28H,3-6,15-16H2,1-2H3,(H,26,27)
InChIKey
NIUSVPAKZUOQPY-UHFFFAOYSA-N
Compound name
1,1-dibutyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxynaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

452.17697 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18425 206.7
[M+Na]+ 475.16619 215.4
[M-H]- 451.16969 209.1
[M+NH4]+ 470.21079 218.0
[M+K]+ 491.14013 207.6
[M+H-H2O]+ 435.17423 197.1
[M+HCOO]- 497.17517 214.3
[M+CH3COO]- 511.19082 213.8
[M+Na-2H]- 473.15164 209.6
[M]+ 452.17642 210.6
[M]- 452.17752 210.6
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

patents stripe