CID 10294

Mersalyl acid

Structural Information

Molecular Formula
C13H16HgNO5
SMILES
COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg]
InChI
InChI=1S/C13H16NO5.Hg/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);
InChIKey
JSYUKXVWRPINHC-UHFFFAOYSA-N
Compound name
[3-[[2-(carboxymethoxy)benzoyl]amino]-2-methoxypropyl]mercury
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

440
References

1018
Patents

468.0735 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08078 193.7
[M+Na]+ 491.06272 200.8
[M+NH4]+ 486.10732 197.4
[M+K]+ 507.03666 195.9
[M-H]- 467.06622 192.4
[M+Na-2H]- 489.04817 194.2
[M]+ 468.07295 193.7
[M]- 468.07405 193.7
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.