CID 135491410

3-quinolinecarboxylic acid, 7-[4-[[(3z)-3-[(aminothioxomethyl)hydrazono]-5-bromo-2,3-dihydro-2-oxo-1h-indol-1-yl]methyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C27H25BrFN7O4S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CN5C6=C(C=C(C=C6)Br)C(=C5O)N=NC(=S)N)F)C(=O)O
InChI
InChI=1S/C27H25BrFN7O4S/c28-14-1-4-20-16(9-14)23(31-32-27(30)41)25(38)36(20)13-33-5-7-34(8-6-33)22-11-21-17(10-19(22)29)24(37)18(26(39)40)12-35(21)15-2-3-15/h1,4,9-12,15,38H,2-3,5-8,13H2,(H2,30,41)(H,39,40)
InChIKey
IQACPVVAAITPGR-UHFFFAOYSA-N
Compound name
7-[4-[[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.08563 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.09291 227.9
[M+Na]+ 664.07485 238.6
[M-H]- 640.07835 237.5
[M+NH4]+ 659.11945 227.4
[M+K]+ 680.04879 222.7
[M+H-H2O]+ 624.08289 225.0
[M+HCOO]- 686.08383 235.9
[M+CH3COO]- 700.09948 234.2
[M+Na-2H]- 662.06030 226.7
[M]+ 641.08508 248.5
[M]- 641.08618 248.5
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.