CID 54676511

Chembl3986795

Structural Information

Molecular Formula
C19H20N4O5S
SMILES
CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=C(S3)[N+](=O)[O-])O
InChI
InChI=1S/C19H20N4O5S/c1-2-3-4-7-10-22-13-9-6-5-8-12(13)16(24)15(18(22)26)17(25)21-19-20-11-14(29-19)23(27)28/h5-6,8-9,11,24H,2-4,7,10H2,1H3,(H,20,21,25)
InChIKey
FEWIYSSZBYTYER-UHFFFAOYSA-N
Compound name
1-hexyl-4-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.11545 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12273 194.3
[M+Na]+ 439.10467 200.9
[M-H]- 415.10817 198.9
[M+NH4]+ 434.14927 203.3
[M+K]+ 455.07861 191.0
[M+H-H2O]+ 399.11271 189.8
[M+HCOO]- 461.11365 211.2
[M+CH3COO]- 475.12930 217.5
[M+Na-2H]- 437.09012 197.6
[M]+ 416.11490 198.5
[M]- 416.11600 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.