CID 10044994

Chembl518693

Structural Information

Molecular Formula
C17H17N3O5S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCSCC4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H17N3O5S/c21-16-11-7-15(20(24)25)14(18-3-5-26-6-4-18)8-13(11)19(10-1-2-10)9-12(16)17(22)23/h7-10H,1-6H2,(H,22,23)
InChIKey
FMLWFUSOJKCLII-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-nitro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.0889 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09618 177.4
[M+Na]+ 398.07812 183.7
[M-H]- 374.08162 183.6
[M+NH4]+ 393.12272 181.5
[M+K]+ 414.05206 173.4
[M+H-H2O]+ 358.08616 173.2
[M+HCOO]- 420.08710 188.4
[M+CH3COO]- 434.10275 210.0
[M+Na-2H]- 396.06357 180.2
[M]+ 375.08835 176.6
[M]- 375.08945 176.6
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.