CID 473532

Chembl42543

Structural Information

Molecular Formula
C17H19N3O5
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)NC3CC3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H19N3O5/c1-17(2,3)19-8-11(16(22)23)15(21)10-6-14(20(24)25)12(7-13(10)19)18-9-4-5-9/h6-9,18H,4-5H2,1-3H3,(H,22,23)
InChIKey
RIBTUVNZCIAWLZ-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(cyclopropylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

345.13248 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13976 172.2
[M+Na]+ 368.12170 180.7
[M-H]- 344.12520 178.4
[M+NH4]+ 363.16630 179.3
[M+K]+ 384.09564 171.4
[M+H-H2O]+ 328.12974 169.9
[M+HCOO]- 390.13068 191.7
[M+CH3COO]- 404.14633 210.8
[M+Na-2H]- 366.10715 178.8
[M]+ 345.13193 174.9
[M]- 345.13303 174.9
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.