CID 49768646

3-nitro-2-(thiomorpholino-1-yl)-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid

Structural Information

Molecular Formula
C19H14N4O5S2
SMILES
C1CSCCN1C2=C(C=C3C(=O)C(=C4N(C3=N2)C5=CC=CC=C5S4)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H14N4O5S2/c24-15-10-9-12(23(27)28)17(21-5-7-29-8-6-21)20-16(10)22-11-3-1-2-4-13(11)30-18(22)14(15)19(25)26/h1-4,9H,5-8H2,(H,25,26)
InChIKey
YLUJKJSGRWBJHF-UHFFFAOYSA-N
Compound name
3-nitro-5-oxo-2-thiomorpholin-4-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.04056 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04784 190.6
[M+Na]+ 465.02978 198.5
[M-H]- 441.03328 194.9
[M+NH4]+ 460.07438 199.2
[M+K]+ 481.00372 187.9
[M+H-H2O]+ 425.03782 187.5
[M+HCOO]- 487.03876 196.9
[M+CH3COO]- 501.05441 218.6
[M+Na-2H]- 463.01523 197.2
[M]+ 442.04001 192.5
[M]- 442.04111 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.