CID 135514447

Chembl479801

Structural Information

Molecular Formula
C23H24N2O4S
SMILES
CCCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O)CCC
InChI
InChI=1S/C23H24N2O4S/c1-3-13-23(14-4-2)16-10-6-5-9-15(16)20(26)19(21(23)27)22-24-17-11-7-8-12-18(17)30(28,29)25-22/h5-12,26H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKey
QQJLZFKBTHCAOS-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,1-dipropylnaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

424.1457 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.15298 198.7
[M+Na]+ 447.13492 208.4
[M-H]- 423.13842 201.6
[M+NH4]+ 442.17952 211.2
[M+K]+ 463.10886 200.9
[M+H-H2O]+ 407.14296 189.5
[M+HCOO]- 469.14390 207.0
[M+CH3COO]- 483.15955 206.7
[M+Na-2H]- 445.12037 202.5
[M]+ 424.14515 202.1
[M]- 424.14625 202.1
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