CID 16683867

Nsc635974

Structural Information

Molecular Formula
C18H21Hg3NO8
SMILES
CC1=C(C(=C(C(=C1[Hg]OC(=O)C)C)[Hg]OC(=O)C)[Hg]OC(=O)C)NC(=O)CC(=O)C
InChI
InChI=1S/C12H12NO2.3C2H4O2.3Hg/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14;3*1-2(3)4;;;/h7H2,1-3H3,(H,13,15);3*1H3,(H,3,4);;;/q;;;;3*+1/p-3
InChIKey
SKNYCSMIYNMDGA-UHFFFAOYSA-K
Compound name
acetyloxy-[2,4-bis(acetyloxymercurio)-3,5-dimethyl-6-(3-oxobutanoylamino)phenyl]mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

985.03864 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.04592 313.8
[M+Na]+ 1008.0279 328.2
[M-H]- 984.03136 319.0
[M+NH4]+ 1003.0725 328.3
[M+K]+ 1024.0018 301.6
[M+H-H2O]+ 968.03590 290.3
[M+HCOO]- 1030.0368 323.6
[M+CH3COO]- 1044.0525 255.0
[M+Na-2H]- 1006.0133 286.3
[M]+ 985.03809 298.6
[M]- 985.03919 298.6
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.