CID 135511139

Schembl13427750

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CCOC(=O)/C(=C/C1=NC=NC(=C1)CCC2=CC=CC=C2)/O
InChI
InChI=1S/C17H18N2O3/c1-2-22-17(21)16(20)11-15-10-14(18-12-19-15)9-8-13-6-4-3-5-7-13/h3-7,10-12,20H,2,8-9H2,1H3/b16-11-
InChIKey
HYIULYYCUWZBQZ-WJDWOHSUSA-N
Compound name
ethyl (Z)-2-hydroxy-3-[6-(2-phenylethyl)pyrimidin-4-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

298.13174 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 170.7
[M+Na]+ 321.12096 176.4
[M-H]- 297.12446 172.8
[M+NH4]+ 316.16556 181.9
[M+K]+ 337.09490 172.0
[M+H-H2O]+ 281.12900 161.1
[M+HCOO]- 343.12994 188.9
[M+CH3COO]- 357.14559 199.8
[M+Na-2H]- 319.10641 173.8
[M]+ 298.13119 171.7
[M]- 298.13229 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe