CID 465031

Octyl 5-chloropyrazine-2-carboxylate

Structural Information

Molecular Formula
C13H19ClN2O2
SMILES
CCCCCCCCOC(=O)C1=CN=C(C=N1)Cl
InChI
InChI=1S/C13H19ClN2O2/c1-2-3-4-5-6-7-8-18-13(17)11-9-16-12(14)10-15-11/h9-10H,2-8H2,1H3
InChIKey
HYNWTJRNEHBKEA-UHFFFAOYSA-N
Compound name
octyl 5-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

270.1135 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.12078 161.2
[M+Na]+ 293.10272 168.5
[M-H]- 269.10622 161.2
[M+NH4]+ 288.14732 175.8
[M+K]+ 309.07666 164.4
[M+H-H2O]+ 253.11076 153.3
[M+HCOO]- 315.11170 176.8
[M+CH3COO]- 329.12735 196.9
[M+Na-2H]- 291.08817 165.0
[M]+ 270.11295 167.2
[M]- 270.11405 167.2
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.