CID 54678166

Mls000029711

Structural Information

Molecular Formula
C17H13N3O3
SMILES
C1CN2C3=C1C=CC=C3C(=C(C2=O)C(=O)NC4=CN=CC=C4)O
InChI
InChI=1S/C17H13N3O3/c21-15-12-5-1-3-10-6-8-20(14(10)12)17(23)13(15)16(22)19-11-4-2-7-18-9-11/h1-5,7,9,21H,6,8H2,(H,19,22)
InChIKey
KJESCRMXEKTEKR-UHFFFAOYSA-N
Compound name
9-hydroxy-11-oxo-N-pyridin-3-yl-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

8
References

1
Patents

307.0957 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10298 167.8
[M+Na]+ 330.08492 176.8
[M-H]- 306.08842 172.5
[M+NH4]+ 325.12952 182.9
[M+K]+ 346.05886 171.4
[M+H-H2O]+ 290.09296 159.1
[M+HCOO]- 352.09390 186.8
[M+CH3COO]- 366.10955 178.8
[M+Na-2H]- 328.07037 173.3
[M]+ 307.09515 169.0
[M]- 307.09625 169.0
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