CID 16683866

Nsc635973

Structural Information

Molecular Formula
C16H18ClHg2NO8
SMILES
CC(=O)CC(=O)NC1=C(C(=C(C(=C1[Hg]OC(=O)C)OC)Cl)[Hg]OC(=O)C)OC
InChI
InChI=1S/C12H12ClNO4.2C2H4O2.2Hg/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3;2*1-2(3)4;;/h4H2,1-3H3,(H,14,16);2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKey
QGQVJDUSZGXLSL-UHFFFAOYSA-L
Compound name
acetyloxy-[4-(acetyloxymercurio)-2-chloro-3,6-dimethoxy-5-(3-oxobutanoylamino)phenyl]mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.01337 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.02065 259.7
[M+Na]+ 814.00259 263.8
[M-H]- 790.00609 260.8
[M+NH4]+ 809.04719 267.0
[M+K]+ 829.97653 261.2
[M+H-H2O]+ 774.01063 249.9
[M+HCOO]- 836.01157 272.2
[M+CH3COO]- 850.02722 242.8
[M+Na-2H]- 811.98804 248.8
[M]+ 791.01282 272.5
[M]- 791.01392 272.5
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.