CID 10004896

1057gw1cvx

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);/q;+1
InChIKey
KVUPWHUVDWOELW-UHFFFAOYSA-N
Compound name
[3-[[2-(carboxymethoxy)benzoyl]amino]-2-hydroxypropyl]mercury(1+)
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

454.05783 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.065106 197.9
[M+Na]+ 477.047048 200.5
[M-H]- 453.050554 197.1
[M+NH4]+ 472.091653 209.8
[M+K]+ 493.020988 192.4
[M+H-H2O]+ 437.055090 192.0
[M+HCOO]- 499.056031 215.1
[M+CH3COO]- 513.071681 194.9
[M+Na-2H]- 475.032496 197.5
[M]+ 454.05728142 197.5
[M]- 454.05837858 197.5
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.