CID 2921716

Mls000553767

Structural Information

Molecular Formula
C17H15N3O4S
SMILES
CCC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2O)[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O4S/c1-2-14(21)19-15(13-6-4-8-25-13)11-9-12(20(23)24)10-5-3-7-18-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,19,21)
InChIKey
DEXNORPUTBBNSC-UHFFFAOYSA-N
Compound name
N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

26
Patents

357.07834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08562 175.9
[M+Na]+ 380.06756 188.0
[M+NH4]+ 375.11216 182.6
[M+K]+ 396.04150 185.1
[M-H]- 356.07106 180.2
[M+Na-2H]- 378.05301 182.1
[M]+ 357.07779 179.0
[M]- 357.07889 179.0
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

patents stripe