CID 6474706

Chembl2288837

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC(C)CC1=CN=C(C=N1)C(=O)/C=C/C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C18H20N2O3/c1-12(2)8-14-10-20-15(11-19-14)16(21)6-4-13-5-7-17(22)18(9-13)23-3/h4-7,9-12,22H,8H2,1-3H3/b6-4+
InChIKey
LWJHFQDVCFXRKC-GQCTYLIASA-N
Compound name
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-[5-(2-methylpropyl)pyrazin-2-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.1474 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 174.6
[M+Na]+ 335.13662 181.6
[M-H]- 311.14012 177.3
[M+NH4]+ 330.18122 185.8
[M+K]+ 351.11056 177.1
[M+H-H2O]+ 295.14466 165.3
[M+HCOO]- 357.14560 192.4
[M+CH3COO]- 371.16125 205.9
[M+Na-2H]- 333.12207 175.7
[M]+ 312.14685 176.9
[M]- 312.14795 176.9
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.