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]+ 262.03780 154.2
[M+Na]+ 284.01974 165.7
[M-H]- 260.02324 155.0
[M+NH4]+ 279.06434 168.2
[M+K]+ 299.99368 160.0
[M+H-H2O]+ 244.02778 140.3
[M+HCOO]- 306.02872 166.0
[M+CH3COO]- 320.04437 205.4
[M+Na-2H]- 282.00519 159.3
[M]+ 261.02997 152.7
[M]- 261.03107 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.