CID 3012839

Chembl435103

Structural Information

Molecular Formula
C18H19N5O3S
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC=CS4)N)C(=O)O
InChI
InChI=1S/C18H19N5O3S/c1-21-10-12(17(25)26)16(24)11-8-13(19)15(9-14(11)21)22-3-5-23(6-4-22)18-20-2-7-27-18/h2,7-10H,3-6,19H2,1H3,(H,25,26)
InChIKey
SAYURQWZBRJBJZ-UHFFFAOYSA-N
Compound name
6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

385.12085 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12813 189.3
[M+Na]+ 408.11007 198.9
[M-H]- 384.11357 194.2
[M+NH4]+ 403.15467 197.8
[M+K]+ 424.08401 191.9
[M+H-H2O]+ 368.11811 180.1
[M+HCOO]- 430.11905 200.0
[M+CH3COO]- 444.13470 197.9
[M+Na-2H]- 406.09552 187.8
[M]+ 385.12030 189.8
[M]- 385.12140 189.8
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.