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
7
Annotation Hits

440
References

1579
Patents

468.0735 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08078 201.4
[M+Na]+ 491.06272 204.0
[M-H]- 467.06622 201.5
[M+NH4]+ 486.10732 213.7
[M+K]+ 507.03666 202.2
[M+H-H2O]+ 451.07076 192.1
[M+HCOO]- 513.07170 220.0
[M+CH3COO]- 527.08735 208.0
[M+Na-2H]- 489.04817 198.5
[M]+ 468.07295 204.6
[M]- 468.07405 204.6
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.