CID 54688248

Brn 4584947

Structural Information

Molecular Formula
C16H12N4O5S
SMILES
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N/N=C/C3=CC=C(S3)[N+](=O)[O-])O
InChI
InChI=1S/C16H12N4O5S/c1-19-11-5-3-2-4-10(11)14(21)13(16(19)23)15(22)18-17-8-9-6-7-12(26-9)20(24)25/h2-8,21H,1H3,(H,18,22)/b17-8+
InChIKey
JBGKXCAJNHRIGT-CAOOACKPSA-N
Compound name
4-hydroxy-1-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.05283 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06011 180.0
[M+Na]+ 395.04205 187.9
[M-H]- 371.04555 187.6
[M+NH4]+ 390.08665 192.4
[M+K]+ 411.01599 178.9
[M+H-H2O]+ 355.05009 176.1
[M+HCOO]- 417.05103 201.7
[M+CH3COO]- 431.06668 211.9
[M+Na-2H]- 393.02750 185.6
[M]+ 372.05228 183.2
[M]- 372.05338 183.2
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.