CID 465069

Ethylhexyl 5-methylpyrazine-2-carboxylate

Structural Information

Molecular Formula
C14H22N2O2
SMILES
CCCCCC(CC)OC(=O)C1=NC=C(N=C1)C
InChI
InChI=1S/C14H22N2O2/c1-4-6-7-8-12(5-2)18-14(17)13-10-15-11(3)9-16-13/h9-10,12H,4-8H2,1-3H3
InChIKey
MMZJTXQKKXWWSO-UHFFFAOYSA-N
Compound name
octan-3-yl 5-methylpyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

250.16812 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.175396 161.0
[M+Na]+ 273.157338 167.1
[M-H]- 249.160844 161.3
[M+NH4]+ 268.201943 175.7
[M+K]+ 289.131278 165.0
[M+H-H2O]+ 233.165380 152.7
[M+HCOO]- 295.166321 180.0
[M+CH3COO]- 309.181971 197.0
[M+Na-2H]- 271.142786 163.6
[M]+ 250.16757142 165.0
[M]- 250.16866858 165.0
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.