CID 16226758

Methyl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate

Structural Information

Molecular Formula
C12H8ClN3O2
SMILES
COC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1Cl
InChI
InChI=1S/C12H8ClN3O2/c1-18-12(17)7(6-14)10-11(13)16-9-5-3-2-4-8(9)15-10/h2-5,7H,1H3
InChIKey
YGDTUUXGELOIDG-UHFFFAOYSA-N
Compound name
methyl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

261.03052 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.037796 154.2
[M+Na]+ 284.019738 165.7
[M-H]- 260.023244 155.0
[M+NH4]+ 279.064343 168.2
[M+K]+ 299.993678 160.0
[M+H-H2O]+ 244.027780 140.3
[M+HCOO]- 306.028721 166.0
[M+CH3COO]- 320.044371 205.4
[M+Na-2H]- 282.005186 159.3
[M]+ 261.02997142 152.7
[M]- 261.03106858 152.7
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

No patent data available for this compound.