CID 135411104

Schembl13754875

Structural Information

Molecular Formula
C15H13NO4
SMILES
C1=CC=C(C=C1)COC2=CC(=NC=C2)/C=C(/C(=O)O)\O
InChI
InChI=1S/C15H13NO4/c17-14(15(18)19)9-12-8-13(6-7-16-12)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)/b14-9-
InChIKey
RBWLPUODMATRNS-ZROIWOOFSA-N
Compound name
(Z)-2-hydroxy-3-(4-phenylmethoxypyridin-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

271.08447 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09175 160.3
[M+Na]+ 294.07369 166.2
[M-H]- 270.07719 162.8
[M+NH4]+ 289.11829 173.1
[M+K]+ 310.04763 162.3
[M+H-H2O]+ 254.08173 152.1
[M+HCOO]- 316.08267 179.2
[M+CH3COO]- 330.09832 191.5
[M+Na-2H]- 292.05914 163.9
[M]+ 271.08392 159.8
[M]- 271.08502 159.8
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