CID 465063

Methylheptyl 5-fluoropyrazine-2-carboxylate

Structural Information

Molecular Formula
C13H19FN2O2
SMILES
CCCCCCC(C)OC(=O)C1=CN=C(C=N1)F
InChI
InChI=1S/C13H19FN2O2/c1-3-4-5-6-7-10(2)18-13(17)11-8-16-12(14)9-15-11/h8-10H,3-7H2,1-2H3
InChIKey
NTNBBESHFPEGKT-UHFFFAOYSA-N
Compound name
octan-2-yl 5-fluoropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

254.14305 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.15033 159.1
[M+Na]+ 277.13227 165.6
[M-H]- 253.13577 158.1
[M+NH4]+ 272.17687 173.5
[M+K]+ 293.10621 163.3
[M+H-H2O]+ 237.14031 150.0
[M+HCOO]- 299.14125 177.3
[M+CH3COO]- 313.15690 196.7
[M+Na-2H]- 275.11772 161.6
[M]+ 254.14250 161.6
[M]- 254.14360 161.6
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.