CID 465035

Benzyl 5-chloropyrazine-2-carboxylate

Structural Information

Molecular Formula
C12H9ClN2O2
SMILES
C1=CC=C(C=C1)COC(=O)C2=CN=C(C=N2)Cl
InChI
InChI=1S/C12H9ClN2O2/c13-11-7-14-10(6-15-11)12(16)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
DFNWMUCBYQDFII-UHFFFAOYSA-N
Compound name
benzyl 5-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

248.03525 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04253 150.5
[M+Na]+ 271.02447 159.6
[M-H]- 247.02797 154.4
[M+NH4]+ 266.06907 165.5
[M+K]+ 286.99841 155.0
[M+H-H2O]+ 231.03251 142.0
[M+HCOO]- 293.03345 167.8
[M+CH3COO]- 307.04910 189.7
[M+Na-2H]- 269.00992 157.4
[M]+ 248.03470 153.7
[M]- 248.03580 153.7
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

patents stripe