CID 3009596

1-(1-methylbutyl)-7-(1-methylbutylamino)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C20H27N3O5
SMILES
CCCC(C)NC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C(C)CCC)[N+](=O)[O-]
InChI
InChI=1S/C20H27N3O5/c1-5-7-12(3)21-16-10-17-14(9-18(16)23(27)28)19(24)15(20(25)26)11-22(17)13(4)8-6-2/h9-13,21H,5-8H2,1-4H3,(H,25,26)
InChIKey
ZMLDAQWOOOEPNF-UHFFFAOYSA-N
Compound name
6-nitro-4-oxo-1-pentan-2-yl-7-(pentan-2-ylamino)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.19507 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.20235 191.4
[M+Na]+ 412.18429 196.0
[M-H]- 388.18779 193.1
[M+NH4]+ 407.22889 200.9
[M+K]+ 428.15823 188.7
[M+H-H2O]+ 372.19233 187.8
[M+HCOO]- 434.19327 209.1
[M+CH3COO]- 448.20892 221.0
[M+Na-2H]- 410.16974 192.2
[M]+ 389.19452 193.3
[M]- 389.19562 193.3
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.