CID 135411103

Schembl13754854

Structural Information

Molecular Formula

C₁₅H₁₃NO₄

SMILES

C1=CC=C(C=C1)COC2=C(N=CC=C2)/C=C(/C(=O)O)\O

InChI

InChI=1S/C15H13NO4/c17-13(15(18)19)9-12-14(7-4-8-16-12)20-10-11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,19)/b13-9-

InChIKey

HWWCLCGJABFVTG-LCYFTJDESA-N

Compound name

(Z)-2-hydroxy-3-(3-phenylmethoxy-2-pyridinyl)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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.091746	160.3
[M+Na]+	294.073688	166.2
[M-H]-	270.077194	162.8
[M+NH4]+	289.118293	173.1
[M+K]+	310.047628	162.3
[M+H-H2O]+	254.081730	152.1
[M+HCOO]-	316.082671	179.2
[M+CH3COO]-	330.098321	191.5
[M+Na-2H]-	292.059136	163.9
[M]+	271.08392142	159.8
[M]-	271.08501858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe