CID 6474708

Chembl2288839

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CCCC1=CN=C(C=N1)C(=O)/C=C/C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C17H18N2O3/c1-3-4-13-10-19-14(11-18-13)15(20)7-5-12-6-8-16(21)17(9-12)22-2/h5-11,21H,3-4H2,1-2H3/b7-5+
InChIKey
NBWVCOCKCXYOTG-FNORWQNLSA-N
Compound name
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(5-propylpyrazin-2-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.13174 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 170.4
[M+Na]+ 321.12096 178.2
[M-H]- 297.12446 173.2
[M+NH4]+ 316.16556 182.3
[M+K]+ 337.09490 173.3
[M+H-H2O]+ 281.12900 161.1
[M+HCOO]- 343.12994 189.6
[M+CH3COO]- 357.14559 202.0
[M+Na-2H]- 319.10641 173.2
[M]+ 298.13119 173.0
[M]- 298.13229 173.0
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.