CID 6474707

Chembl2288838

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CCCCC1=CN=C(C=N1)C(=O)/C=C/C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C18H20N2O3/c1-3-4-5-14-11-20-15(12-19-14)16(21)8-6-13-7-9-17(22)18(10-13)23-2/h6-12,22H,3-5H2,1-2H3/b8-6+
InChIKey
TWUVVIIJHPCWPI-SOFGYWHQSA-N
Compound name
(E)-1-(5-butylpyrazin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.1474 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 174.9
[M+Na]+ 335.13662 182.2
[M-H]- 311.14012 177.5
[M+NH4]+ 330.18122 186.2
[M+K]+ 351.11056 177.2
[M+H-H2O]+ 295.14466 165.4
[M+HCOO]- 357.14560 193.7
[M+CH3COO]- 371.16125 205.0
[M+Na-2H]- 333.12207 177.2
[M]+ 312.14685 177.8
[M]- 312.14795 177.8
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.