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]+ 251.17540 161.0
[M+Na]+ 273.15734 167.1
[M-H]- 249.16084 161.3
[M+NH4]+ 268.20194 175.7
[M+K]+ 289.13128 165.0
[M+H-H2O]+ 233.16538 152.7
[M+HCOO]- 295.16632 180.0
[M+CH3COO]- 309.18197 197.0
[M+Na-2H]- 271.14279 163.6
[M]+ 250.16757 165.0
[M]- 250.16867 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.