CID 3009595

1-isopropyl-7-(isopropylamino)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H19N3O5
SMILES
CC(C)NC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C(C)C)[N+](=O)[O-]
InChI
InChI=1S/C16H19N3O5/c1-8(2)17-12-6-13-10(5-14(12)19(23)24)15(20)11(16(21)22)7-18(13)9(3)4/h5-9,17H,1-4H3,(H,21,22)
InChIKey
IVSQDUOIARSTDQ-UHFFFAOYSA-N
Compound name
6-nitro-4-oxo-1-propan-2-yl-7-(propan-2-ylamino)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.13248 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13976 172.3
[M+Na]+ 356.12170 178.7
[M-H]- 332.12520 174.7
[M+NH4]+ 351.16630 184.2
[M+K]+ 372.09564 172.3
[M+H-H2O]+ 316.12974 169.5
[M+HCOO]- 378.13068 191.4
[M+CH3COO]- 392.14633 209.1
[M+Na-2H]- 354.10715 175.2
[M]+ 333.13193 172.9
[M]- 333.13303 172.9
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.