CID 16683022

21450-81-7

Structural Information

Molecular Formula

C₁₂H₁₆HgO₂

SMILES

CC1=CC(=C(C(=C1C)[Hg]OC(=O)C)C)C

InChI

InChI=1S/C10H13.C2H4O2.Hg/c1-7-5-9(3)10(4)6-8(7)2;1-2(3)4;/h5H,1-4H3;1H3,(H,3,4);/q;;+1/p-1

InChIKey

HWRVQNMGKGGEAO-UHFFFAOYSA-M

Compound name

acetyloxy-(2,3,5,6-tetramethylphenyl)mercury

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 394.08566 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.09294	182.0
[M+Na]+	417.07488	190.0
[M-H]-	393.07838	185.1
[M+NH4]+	412.11948	200.1
[M+K]+	433.04882	187.2
[M+H-H2O]+	377.08292	174.7
[M+HCOO]-	439.08386	202.8
[M+CH3COO]-	453.09951	199.0
[M+Na-2H]-	415.06033	180.3
[M]+	394.08511	186.5
[M]-	394.08621	186.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe