CID 3009604

7-(cyclopropylamino)-6-nitro-4-oxo-1-thiomorpholino-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H18N4O5S
SMILES
C1CC1NC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)N4CCSCC4)[N+](=O)[O-]
InChI
InChI=1S/C17H18N4O5S/c22-16-11-7-15(21(25)26)13(18-10-1-2-10)8-14(11)20(9-12(16)17(23)24)19-3-5-27-6-4-19/h7-10,18H,1-6H2,(H,23,24)
InChIKey
BYLMNWSFXIXIAX-UHFFFAOYSA-N
Compound name
7-(cyclopropylamino)-6-nitro-4-oxo-1-thiomorpholin-4-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0998 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10708 177.5
[M+Na]+ 413.08902 182.8
[M-H]- 389.09252 183.5
[M+NH4]+ 408.13362 180.7
[M+K]+ 429.06296 172.3
[M+H-H2O]+ 373.09706 173.3
[M+HCOO]- 435.09800 189.5
[M+CH3COO]- 449.11365 214.8
[M+Na-2H]- 411.07447 181.6
[M]+ 390.09925 176.1
[M]- 390.10035 176.2
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.