CID 71639

[3-[[2-(carboxymethoxy)benzoyl]amino]-2-hydroxypropyl]mercury;hydrate

Structural Information

Molecular Formula

C₁₂H₁₄HgNO₅

SMILES

C1=CC=C(C(=C1)C(=O)NCC(C[Hg])O)OCC(=O)O

InChI

InChI=1S/C12H14NO5.Hg/c1-8(14)6-13-12(17)9-4-2-3-5-10(9)18-7-11(15)16;/h2-5,8,14H,1,6-7H2,(H,13,17)(H,15,16);

InChIKey

ISFBAFOIXCBGMP-UHFFFAOYSA-N

Compound name

[3-[[2-(carboxymethoxy)benzoyl]amino]-2-hydroxypropyl]mercury

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 454.05783 Da
Monoisotopic Mass: None
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]+	455.065106	197.0
[M+Na]+	477.047048	199.6
[M-H]-	453.050554	195.9
[M+NH4]+	472.091653	209.1
[M+K]+	493.020988	197.2
[M+H-H2O]+	437.055090	188.2
[M+HCOO]-	499.056031	214.5
[M+CH3COO]-	513.071681	202.7
[M+Na-2H]-	475.032496	194.1
[M]+	454.05728142	197.9
[M]-	454.05837858	197.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.