CID 71633

Mercurobutol

Structural Information

Molecular Formula
C10H13ClHgO
SMILES
CC(C)(C)C1=CC(=C(C=C1)O)[Hg]Cl
InChI
InChI=1S/C10H13O.ClH.Hg/c1-10(2,3)8-4-6-9(11)7-5-8;;/h4-6,11H,1-3H3;1H;/q;;+1/p-1
InChIKey
KDLVWLVVXAFNHZ-UHFFFAOYSA-M
Compound name
(5-tert-butyl-2-hydroxyphenyl)-chloromercury
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

104
Patents

386.03613 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.043406 179.4
[M+Na]+ 409.025348 187.3
[M-H]- 385.028854 180.7
[M+NH4]+ 404.069953 197.8
[M+K]+ 424.999288 181.9
[M+H-H2O]+ 369.033390 173.6
[M+HCOO]- 431.034331 193.8
[M+CH3COO]- 445.049981 190.1
[M+Na-2H]- 407.010796 181.0
[M]+ 386.03558142 181.9
[M]- 386.03667858 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe