CID 3004860

Nsc659981

Structural Information

Molecular Formula
C14H12N4O5S
SMILES
CC(=O)/C(=C/N1CC(=O)NC1=S)/C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O5S/c1-8(19)11(6-17-7-12(20)16-14(17)24)13(21)15-9-2-4-10(5-3-9)18(22)23/h2-6H,7H2,1H3,(H,15,21)(H,16,20,24)/b11-6-
InChIKey
RBZMTAYQPFCXHI-WDZFZDKYSA-N
Compound name
(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.05283 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06011 176.2
[M+Na]+ 371.04205 180.0
[M-H]- 347.04555 179.0
[M+NH4]+ 366.08665 186.2
[M+K]+ 387.01599 171.3
[M+H-H2O]+ 331.05009 172.9
[M+HCOO]- 393.05103 189.6
[M+CH3COO]- 407.06668 201.5
[M+Na-2H]- 369.02750 175.3
[M]+ 348.05228 171.7
[M]- 348.05338 171.7
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.