CID 135480608

Schembl13754966

Structural Information

Molecular Formula
C18H16N4O
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C=C(/C3=NC=CN=C3)\O
InChI
InChI=1S/C18H16N4O/c23-18(17-12-19-8-9-20-17)11-16-10-15(21-13-22-16)7-6-14-4-2-1-3-5-14/h1-5,8-13,23H,6-7H2/b18-11-
InChIKey
DNSSSYJKHWPZOS-WQRHYEAKSA-N
Compound name
(Z)-2-[6-(2-phenylethyl)pyrimidin-4-yl]-1-pyrazin-2-ylethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

304.13242 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13970 173.1
[M+Na]+ 327.12164 179.7
[M-H]- 303.12514 175.4
[M+NH4]+ 322.16624 180.7
[M+K]+ 343.09558 172.3
[M+H-H2O]+ 287.12968 161.0
[M+HCOO]- 349.13062 189.6
[M+CH3COO]- 363.14627 181.7
[M+Na-2H]- 325.10709 179.5
[M]+ 304.13187 171.1
[M]- 304.13297 171.1
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

patents stripe