CID 473530

Chembl263518

Structural Information

Molecular Formula
C16H15N3O5
SMILES
C1CC1NC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O5/c20-15-10-5-14(19(23)24)12(17-8-1-2-8)6-13(10)18(9-3-4-9)7-11(15)16(21)22/h5-9,17H,1-4H2,(H,21,22)
InChIKey
VHBWUDLPWGZTKB-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(cyclopropylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

329.10117 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10845 168.5
[M+Na]+ 352.09039 175.7
[M-H]- 328.09389 176.3
[M+NH4]+ 347.13499 170.3
[M+K]+ 368.06433 166.6
[M+H-H2O]+ 312.09843 166.4
[M+HCOO]- 374.09937 187.1
[M+CH3COO]- 388.11502 213.5
[M+Na-2H]- 350.07584 172.4
[M]+ 329.10062 171.3
[M]- 329.10172 171.3
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.