CID 5467012

Nsc646831

Structural Information

Molecular Formula
C17H14N4O5
SMILES
C1=CC=C2C(=C1)C(OC2=O)C/C(=N/NC(=O)N)/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O5/c18-17(23)20-19-14(10-5-7-11(8-6-10)21(24)25)9-15-12-3-1-2-4-13(12)16(22)26-15/h1-8,15H,9H2,(H3,18,20,23)/b19-14-
InChIKey
DAEVJUKONCBJKM-RGEXLXHISA-N
Compound name
[(Z)-[1-(4-nitrophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0964 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10368 177.4
[M+Na]+ 377.08562 181.0
[M-H]- 353.08912 186.3
[M+NH4]+ 372.13022 189.4
[M+K]+ 393.05956 175.3
[M+H-H2O]+ 337.09366 173.2
[M+HCOO]- 399.09460 202.6
[M+CH3COO]- 413.11025 214.9
[M+Na-2H]- 375.07107 183.0
[M]+ 354.09585 175.4
[M]- 354.09695 175.4
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.