CID 54676972

Oprea1_079930

Structural Information

Molecular Formula
C16H12N4O3
SMILES
C1CN2C3=C1C=CC=C3C(=C(C2=O)C(=O)NC4=NC=CN=C4)O
InChI
InChI=1S/C16H12N4O3/c21-14-10-3-1-2-9-4-7-20(13(9)10)16(23)12(14)15(22)19-11-8-17-5-6-18-11/h1-3,5-6,8,21H,4,7H2,(H,18,19,22)
InChIKey
ZFWHAMXMNVEUBX-UHFFFAOYSA-N
Compound name
9-hydroxy-11-oxo-N-pyrazin-2-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

2
References

4
Patents

308.09094 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.098216 168.0
[M+Na]+ 331.080158 177.4
[M-H]- 307.083664 171.6
[M+NH4]+ 326.124763 181.7
[M+K]+ 347.054098 172.0
[M+H-H2O]+ 291.088200 158.7
[M+HCOO]- 353.089141 186.0
[M+CH3COO]- 367.104791 178.7
[M+Na-2H]- 329.065606 174.0
[M]+ 308.09039142 169.4
[M]- 308.09148858 169.4
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