CID 372892

Nsc648604

Structural Information

Molecular Formula
C20H15N5O5S
SMILES
CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C3=NC4=CC=CC=C4N=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O5S/c1-2-30-11-7-8-14-16(9-11)31-20(23-14)24-19(27)18(26)17(25(28)29)15-10-21-12-5-3-4-6-13(12)22-15/h3-10,17H,2H2,1H3,(H,23,24,27)
InChIKey
DLUKXIDVIYRRFN-UHFFFAOYSA-N
Compound name
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-2-oxo-3-quinoxalin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.07938 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08666 193.9
[M+Na]+ 460.06860 199.0
[M-H]- 436.07210 199.1
[M+NH4]+ 455.11320 201.3
[M+K]+ 476.04254 190.7
[M+H-H2O]+ 420.07664 188.7
[M+HCOO]- 482.07758 208.6
[M+CH3COO]- 496.09323 222.6
[M+Na-2H]- 458.05405 200.5
[M]+ 437.07883 197.6
[M]- 437.07993 197.6
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.