CID 367754

Nsc637693

Structural Information

Molecular Formula
C15H11N3O5S
SMILES
CCOC(=O)C(=O)N=NC1=NC2=C(C3=CC=CC=C3C(=C2S1)O)O
InChI
InChI=1S/C15H11N3O5S/c1-2-23-14(22)13(21)17-18-15-16-9-10(19)7-5-3-4-6-8(7)11(20)12(9)24-15/h3-6,19-20H,2H2,1H3
InChIKey
CRHIGZKUBIPEJP-UHFFFAOYSA-N
Compound name
ethyl 2-[(4,9-dihydroxybenzo[f][1,3]benzothiazol-2-yl)diazenyl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.04193 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.04921 173.7
[M+Na]+ 368.03115 183.5
[M-H]- 344.03465 179.1
[M+NH4]+ 363.07575 189.8
[M+K]+ 384.00509 180.5
[M+H-H2O]+ 328.03919 167.0
[M+HCOO]- 390.04013 193.1
[M+CH3COO]- 404.05578 212.7
[M+Na-2H]- 366.01660 178.2
[M]+ 345.04138 182.2
[M]- 345.04248 182.2
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.