CID 6479130

(e)-3-(6-phenethylpyrimidin-4-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C15H14N2O2
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C=C/C(=O)O
InChI
InChI=1S/C15H14N2O2/c18-15(19)9-8-14-10-13(16-11-17-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,18,19)/b9-8+
InChIKey
NSUDSXOQUUXKBB-CMDGGOBGSA-N
Compound name
(E)-3-[6-(2-phenylethyl)pyrimidin-4-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.10553 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11281 158.5
[M+Na]+ 277.09475 165.4
[M-H]- 253.09825 160.8
[M+NH4]+ 272.13935 171.6
[M+K]+ 293.06869 160.3
[M+H-H2O]+ 237.10279 149.4
[M+HCOO]- 299.10373 178.2
[M+CH3COO]- 313.11938 191.5
[M+Na-2H]- 275.08020 163.8
[M]+ 254.10498 158.1
[M]- 254.10608 158.1
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

No patent data available for this compound.