CID 3009597

1-cyclobutyl-7-(cyclobutylamino)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H19N3O5
SMILES
C1CC(C1)NC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CCC4)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O5/c22-17-12-7-16(21(25)26)14(19-10-3-1-4-10)8-15(12)20(11-5-2-6-11)9-13(17)18(23)24/h7-11,19H,1-6H2,(H,23,24)
InChIKey
VNDNPVYLFMAEJG-UHFFFAOYSA-N
Compound name
1-cyclobutyl-7-(cyclobutylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.13248 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.13976 172.5
[M+Na]+ 380.12170 172.6
[M-H]- 356.12520 178.2
[M+NH4]+ 375.16630 169.4
[M+K]+ 396.09564 172.9
[M+H-H2O]+ 340.12974 155.6
[M+HCOO]- 402.13068 187.0
[M+CH3COO]- 416.14633 219.4
[M+Na-2H]- 378.10715 174.4
[M]+ 357.13193 184.6
[M]- 357.13303 184.6
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.