CID 54688249

Brn 4597734

Structural Information

Molecular Formula
C17H14N4O5S
SMILES
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)N/N=C/C3=CC=C(S3)[N+](=O)[O-])O
InChI
InChI=1S/C17H14N4O5S/c1-2-20-12-6-4-3-5-11(12)15(22)14(17(20)24)16(23)19-18-9-10-7-8-13(27-10)21(25)26/h3-9,22H,2H2,1H3,(H,19,23)/b18-9+
InChIKey
KQWAFEZOLLZZLH-GIJQJNRQSA-N
Compound name
1-ethyl-4-hydroxy-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

386.06848 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.07576 184.5
[M+Na]+ 409.05770 191.9
[M-H]- 385.06120 191.9
[M+NH4]+ 404.10230 196.4
[M+K]+ 425.03164 182.8
[M+H-H2O]+ 369.06574 180.4
[M+HCOO]- 431.06668 205.9
[M+CH3COO]- 445.08233 214.9
[M+Na-2H]- 407.04315 189.6
[M]+ 386.06793 188.0
[M]- 386.06903 188.0
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.