CID 9574815

Nsc658819

Structural Information

Molecular Formula
C23H16N4O7
SMILES
CC(=O)N=C1N(/C(=C/C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)N1/C=C/3\C(=O)C4=CC=CC=C4OC3=O)C
InChI
InChI=1S/C23H16N4O7/c1-13(28)24-23-25(2)18(11-14-6-5-7-15(10-14)27(32)33)21(30)26(23)12-17-20(29)16-8-3-4-9-19(16)34-22(17)31/h3-12H,1-2H3/b17-12+,18-11+,24-23?
InChIKey
MRRANXGACBMQEC-LUWOWYEKSA-N
Compound name
N-[(4E)-1-[(E)-(2,4-dioxochromen-3-ylidene)methyl]-3-methyl-4-[(3-nitrophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1019 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.10918 208.1
[M+Na]+ 483.09112 213.9
[M-H]- 459.09462 218.3
[M+NH4]+ 478.13572 214.0
[M+K]+ 499.06506 205.6
[M+H-H2O]+ 443.09916 202.1
[M+HCOO]- 505.10010 225.8
[M+CH3COO]- 519.11575 231.9
[M+Na-2H]- 481.07657 208.5
[M]+ 460.10135 206.6
[M]- 460.10245 206.6
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.