CID 3012846

Chembl188226

Structural Information

Molecular Formula
C18H20N6O3S
SMILES
CC1=NN=C(S1)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C)N
InChI
InChI=1S/C18H20N6O3S/c1-10-20-21-18(28-10)24-5-3-23(4-6-24)15-8-14-11(7-13(15)19)16(25)12(17(26)27)9-22(14)2/h7-9H,3-6,19H2,1-2H3,(H,26,27)
InChIKey
UUAZADJTZCMTLP-UHFFFAOYSA-N
Compound name
6-amino-1-methyl-7-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.13177 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13905 194.9
[M+Na]+ 423.12099 205.4
[M-H]- 399.12449 198.9
[M+NH4]+ 418.16559 201.7
[M+K]+ 439.09493 198.0
[M+H-H2O]+ 383.12903 185.5
[M+HCOO]- 445.12997 204.2
[M+CH3COO]- 459.14562 203.0
[M+Na-2H]- 421.10644 192.6
[M]+ 400.13122 196.3
[M]- 400.13232 196.3
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.