CID 353736

Nsc602822

Structural Information

Molecular Formula
C17H16N4O3
SMILES
CC1=C(C=CC2=C1C=CNC2=O)NC3=C(C(=O)NC=C3)NC(=O)C
InChI
InChI=1S/C17H16N4O3/c1-9-11-5-7-18-16(23)12(11)3-4-13(9)21-14-6-8-19-17(24)15(14)20-10(2)22/h3-8H,1-2H3,(H,18,23)(H,20,22)(H2,19,21,24)
InChIKey
VZFRRFKPZHVSSY-UHFFFAOYSA-N
Compound name
N-[4-[(5-methyl-1-oxo-2H-isoquinolin-6-yl)amino]-2-oxo-1H-pyridin-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12953 174.4
[M+Na]+ 347.11147 183.3
[M-H]- 323.11497 177.8
[M+NH4]+ 342.15607 185.1
[M+K]+ 363.08541 176.7
[M+H-H2O]+ 307.11951 165.3
[M+HCOO]- 369.12045 193.9
[M+CH3COO]- 383.13610 210.4
[M+Na-2H]- 345.09692 179.7
[M]+ 324.12170 172.8
[M]- 324.12280 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.