CID 135495137

Chembl480948

Structural Information

Molecular Formula
C19H16N2O4S
SMILES
CC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O)C
InChI
InChI=1S/C19H16N2O4S/c1-19(2)12-8-4-3-7-11(12)16(22)15(17(19)23)18-20-13-9-5-6-10-14(13)26(24,25)21-18/h3-10,22H,1-2H3,(H,20,21)
InChIKey
YQKCBBAKLRUUAI-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,1-dimethylnaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

368.08307 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09035 182.3
[M+Na]+ 391.07229 194.1
[M-H]- 367.07579 186.2
[M+NH4]+ 386.11689 197.3
[M+K]+ 407.04623 187.3
[M+H-H2O]+ 351.08033 174.0
[M+HCOO]- 413.08127 192.1
[M+CH3COO]- 427.09692 192.2
[M+Na-2H]- 389.05774 188.1
[M]+ 368.08252 184.6
[M]- 368.08362 184.6
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