CID 102114047

3-ethyl-2,5-pyrazinedipropanoic acid

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CCC1=NC(=CN=C1CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C12H16N2O4/c1-2-9-10(4-6-12(17)18)13-7-8(14-9)3-5-11(15)16/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKey
NSWUBRQHHXZJMQ-UHFFFAOYSA-N
Compound name
3-[5-(2-carboxyethyl)-6-ethylpyrazin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 156.8
[M+Na]+ 275.10023 163.7
[M-H]- 251.10373 154.9
[M+NH4]+ 270.14483 169.8
[M+K]+ 291.07417 160.9
[M+H-H2O]+ 235.10827 149.3
[M+HCOO]- 297.10921 174.0
[M+CH3COO]- 311.12486 191.2
[M+Na-2H]- 273.08568 158.7
[M]+ 252.11046 158.9
[M]- 252.11156 158.9
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.