CID 361022

Nsc623756

Structural Information

Molecular Formula
C15H10N2O5S
SMILES
CCOC(=O)C(=O)NC1=NC2=C(S1)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H10N2O5S/c1-2-22-14(21)13(20)17-15-16-9-10(18)7-5-3-4-6-8(7)11(19)12(9)23-15/h3-6H,2H2,1H3,(H,16,17,20)
InChIKey
IQIQVVNYLKPKCV-UHFFFAOYSA-N
Compound name
ethyl 2-[(4,9-dioxobenzo[f][1,3]benzothiazol-2-yl)amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.03104 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03832 170.8
[M+Na]+ 353.02026 179.9
[M-H]- 329.02376 175.5
[M+NH4]+ 348.06486 187.6
[M+K]+ 368.99420 176.6
[M+H-H2O]+ 313.02830 164.8
[M+HCOO]- 375.02924 186.6
[M+CH3COO]- 389.04489 208.0
[M+Na-2H]- 351.00571 172.7
[M]+ 330.03049 176.7
[M]- 330.03159 176.7
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.