CID 453434

(1-isoquinolyl)oxamic acid, ethyl ester

Structural Information

Molecular Formula
C13H12N2O3
SMILES
CCOC(=O)C(=O)NC1=NC=CC2=CC=CC=C21
InChI
InChI=1S/C13H12N2O3/c1-2-18-13(17)12(16)15-11-10-6-4-3-5-9(10)7-8-14-11/h3-8H,2H2,1H3,(H,14,15,16)
InChIKey
NZBAABIPADWRDC-UHFFFAOYSA-N
Compound name
ethyl 2-(isoquinolin-1-ylamino)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

244.0848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 152.7
[M+Na]+ 267.07402 159.9
[M-H]- 243.07752 155.9
[M+NH4]+ 262.11862 169.4
[M+K]+ 283.04796 157.5
[M+H-H2O]+ 227.08206 145.0
[M+HCOO]- 289.08300 174.6
[M+CH3COO]- 303.09865 193.7
[M+Na-2H]- 265.05947 159.5
[M]+ 244.08425 154.4
[M]- 244.08535 154.4
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.