CID 33542

Unephral

Structural Information

Molecular Formula
C12H14HgNO5
SMILES
COC1=CC=CC=C1C(=O)N(CC(C[Hg+])O)C(=O)O
InChI
InChI=1S/C12H14NO5.Hg/c1-8(14)7-13(12(16)17)11(15)9-5-3-4-6-10(9)18-2;/h3-6,8,14H,1,7H2,2H3,(H,16,17);/q;+1
InChIKey
ZNZJJCLTHQENAO-UHFFFAOYSA-N
Compound name
[3-[carboxy-(2-methoxybenzoyl)amino]-2-hydroxypropyl]mercury(1+)
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.05783 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.06511 197.9
[M+Na]+ 477.04705 200.8
[M-H]- 453.05055 198.7
[M+NH4]+ 472.09165 210.6
[M+K]+ 493.02099 194.1
[M+H-H2O]+ 437.05509 192.0
[M+HCOO]- 499.05603 215.7
[M+CH3COO]- 513.07168 197.5
[M+Na-2H]- 475.03250 196.8
[M]+ 454.05728 198.6
[M]- 454.05838 198.6
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.