CID 54676976

Oprea1_534298

Structural Information

Molecular Formula
C18H15N3O3
SMILES
C1CN2C3=C1C=CC=C3C(=C(C2=O)C(=O)NCC4=CC=NC=C4)O
InChI
InChI=1S/C18H15N3O3/c22-16-13-3-1-2-12-6-9-21(15(12)13)18(24)14(16)17(23)20-10-11-4-7-19-8-5-11/h1-5,7-8,22H,6,9-10H2,(H,20,23)
InChIKey
HXTBBLMNRUFXQZ-UHFFFAOYSA-N
Compound name
9-hydroxy-11-oxo-N-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

321.11133 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11861 172.3
[M+Na]+ 344.10055 180.8
[M-H]- 320.10405 176.9
[M+NH4]+ 339.14515 186.8
[M+K]+ 360.07449 175.3
[M+H-H2O]+ 304.10859 163.4
[M+HCOO]- 366.10953 191.0
[M+CH3COO]- 380.12518 182.9
[M+Na-2H]- 342.08600 177.3
[M]+ 321.11078 173.8
[M]- 321.11188 173.8
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