CID 3003980

Nsc380490

Structural Information

Molecular Formula
C16H13BrN2O5S
SMILES
CCOC(=O)CN1C(=O)/C(=C\2/C3=C(C=CC(=C3)Br)N(C2=O)C)/SC1=O
InChI
InChI=1S/C16H13BrN2O5S/c1-3-24-11(20)7-19-15(22)13(25-16(19)23)12-9-6-8(17)4-5-10(9)18(2)14(12)21/h4-6H,3,7H2,1-2H3/b13-12+
InChIKey
JYMKZQIUYUTLNA-OUKQBFOZSA-N
Compound name
ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.97287 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.98015 181.7
[M+Na]+ 446.96209 195.4
[M-H]- 422.96559 190.6
[M+NH4]+ 442.00669 199.1
[M+K]+ 462.93603 183.6
[M+H-H2O]+ 406.97013 182.8
[M+HCOO]- 468.97107 194.2
[M+CH3COO]- 482.98672 218.2
[M+Na-2H]- 444.94754 178.5
[M]+ 423.97232 205.3
[M]- 423.97342 205.3
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.