CID 3002928

Chembl188870

Structural Information

Molecular Formula
C22H21N5O3S
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC5=CC=CC=C5S4)N)C(=O)O
InChI
InChI=1S/C22H21N5O3S/c1-25-12-14(21(29)30)20(28)13-10-15(23)18(11-17(13)25)26-6-8-27(9-7-26)22-24-16-4-2-3-5-19(16)31-22/h2-5,10-12H,6-9,23H2,1H3,(H,29,30)
InChIKey
HBFIVVFDNHGQKU-UHFFFAOYSA-N
Compound name
6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.1365 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14378 202.3
[M+Na]+ 458.12572 212.0
[M-H]- 434.12922 207.8
[M+NH4]+ 453.17032 209.6
[M+K]+ 474.09966 204.1
[M+H-H2O]+ 418.13376 192.6
[M+HCOO]- 480.13470 211.2
[M+CH3COO]- 494.15035 209.9
[M+Na-2H]- 456.11117 201.5
[M]+ 435.13595 203.4
[M]- 435.13705 203.4
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.