CID 135422891

Chembl229197

Structural Information

Molecular Formula
C15H14N2O3
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C=C(/C(=O)O)\O
InChI
InChI=1S/C15H14N2O3/c18-14(15(19)20)9-13-8-12(16-10-17-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,18H,6-7H2,(H,19,20)/b14-9-
InChIKey
IWBXFLGLCFRIEP-ZROIWOOFSA-N
Compound name
(Z)-2-hydroxy-3-[6-(2-phenylethyl)pyrimidin-4-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

270.10043 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.107706 161.8
[M+Na]+ 293.089648 167.8
[M-H]- 269.093154 162.8
[M+NH4]+ 288.134253 173.3
[M+K]+ 309.063588 163.0
[M+H-H2O]+ 253.097690 152.9
[M+HCOO]- 315.098631 179.1
[M+CH3COO]- 329.114281 192.1
[M+Na-2H]- 291.075096 165.5
[M]+ 270.09988142 160.4
[M]- 270.10097858 160.4
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