CID 139595204

Dtxsid601028651

Structural Information

Molecular Formula

C₁₁H₁₀ClN₃O₄

SMILES

C1=CC(=CC=C1OC(C(C(=O)O)O)N2C=NC=N2)Cl

InChI

InChI=1S/C11H10ClN3O4/c12-7-1-3-8(4-2-7)19-10(9(16)11(17)18)15-6-13-5-14-15/h1-6,9-10,16H,(H,17,18)

InChIKey

HDKZYRRCVCEYKX-UHFFFAOYSA-N

Compound name

3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 283.03598 Da
Monoisotopic Mass: 1.3
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]+	284.043256	156.0
[M+Na]+	306.025198	163.4
[M-H]-	282.028704	156.5
[M+NH4]+	301.069803	168.3
[M+K]+	321.999138	159.9
[M+H-H2O]+	266.033240	147.8
[M+HCOO]-	328.034181	168.6
[M+CH3COO]-	342.049831	191.2
[M+Na-2H]-	304.010646	157.9
[M]+	283.03543142	158.1
[M]-	283.03652858	158.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.