CID 86887

16965-08-5

Structural Information

Molecular Formula

C₁₁H₁₁Cl₃O₃

SMILES

CC(C)(C)OC(=O)OC1=CC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C11H11Cl3O3/c1-11(2,3)17-10(15)16-9-5-7(13)6(12)4-8(9)14/h4-5H,1-3H3

InChIKey

LJFPGBIHDPZHIN-UHFFFAOYSA-N

Compound name

tert-butyl (2,4,5-trichlorophenyl) carbonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 113
Patents: 295.9774 Da
Monoisotopic Mass: 4.9
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]+	296.98468	156.2
[M+Na]+	318.96662	167.1
[M-H]-	294.97012	159.3
[M+NH4]+	314.01122	173.9
[M+K]+	334.94056	162.4
[M+H-H2O]+	278.97466	153.6
[M+HCOO]-	340.97560	163.6
[M+CH3COO]-	354.99125	198.8
[M+Na-2H]-	316.95207	159.0
[M]+	295.97685	163.4
[M]-	295.97795	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe