CID 45468

Sodium salt of hydroxymercuripropanol phenyl malonic acid

Structural Information

Molecular Formula
C12H13HgO5
SMILES
C1=CC=C(C=C1)C(CC(C[Hg])O)(C(=O)O)C(=O)O
InChI
InChI=1S/C12H13O5.Hg/c1-8(13)7-12(10(14)15,11(16)17)9-5-3-2-4-6-9;/h2-6,8,13H,1,7H2,(H,14,15)(H,16,17);
InChIKey
MXLYXWCYRZSZFK-UHFFFAOYSA-N
Compound name
(4,4-dicarboxy-2-hydroxy-4-phenylbutyl)mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.04694 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05422 193.0
[M+Na]+ 462.03616 195.7
[M-H]- 438.03966 190.5
[M+NH4]+ 457.08076 205.2
[M+K]+ 478.01010 192.8
[M+H-H2O]+ 422.04420 185.5
[M+HCOO]- 484.04514 206.5
[M+CH3COO]- 498.06079 194.9
[M+Na-2H]- 460.02161 191.1
[M]+ 439.04639 192.2
[M]- 439.04749 192.2
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.