CID 465067

3-heptoxy-5-methyl-pyrazine-2-carbaldehyde

Structural Information

Molecular Formula
C13H20N2O2
SMILES
CCCCCCCOC1=NC(=CN=C1C=O)C
InChI
InChI=1S/C13H20N2O2/c1-3-4-5-6-7-8-17-13-12(10-16)14-9-11(2)15-13/h9-10H,3-8H2,1-2H3
InChIKey
VEVLJCYCGMUKIR-UHFFFAOYSA-N
Compound name
3-heptoxy-5-methylpyrazine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.15248 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.15976 155.6
[M+Na]+ 259.14170 163.4
[M-H]- 235.14520 156.1
[M+NH4]+ 254.18630 171.2
[M+K]+ 275.11564 160.7
[M+H-H2O]+ 219.14974 147.5
[M+HCOO]- 281.15068 176.8
[M+CH3COO]- 295.16633 194.2
[M+Na-2H]- 257.12715 160.3
[M]+ 236.15193 161.0
[M]- 236.15303 161.0
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.