CID 3013150

Chembl427160

Structural Information

Molecular Formula
C17H19FN2O4
SMILES
CCCC1=C(C2=C(C=CC(=C2[N+](=O)[O-])F)NC1=O)OCC3CCC3
InChI
InChI=1S/C17H19FN2O4/c1-2-4-11-16(24-9-10-5-3-6-10)14-13(19-17(11)21)8-7-12(18)15(14)20(22)23/h7-8,10H,2-6,9H2,1H3,(H,19,21)
InChIKey
WFJLRAKVZMDAPA-UHFFFAOYSA-N
Compound name
4-(cyclobutylmethoxy)-6-fluoro-5-nitro-3-propyl-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

334.13287 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.14015 173.5
[M+Na]+ 357.12209 178.8
[M-H]- 333.12559 176.7
[M+NH4]+ 352.16669 179.1
[M+K]+ 373.09603 173.6
[M+H-H2O]+ 317.13013 162.8
[M+HCOO]- 379.13107 190.7
[M+CH3COO]- 393.14672 207.1
[M+Na-2H]- 355.10754 176.9
[M]+ 334.13232 180.6
[M]- 334.13342 180.6
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

patents stripe