CID 15829

Tritac

Structural Information

Molecular Formula

C₁₀H₁₁Cl₃O₂

SMILES

CC(COCC1=C(C=CC(=C1Cl)Cl)Cl)O

InChI

InChI=1S/C10H11Cl3O2/c1-6(14)4-15-5-7-8(11)2-3-9(12)10(7)13/h2-3,6,14H,4-5H2,1H3

InChIKey

LJWIIRATRWPHBA-UHFFFAOYSA-N

Compound name

1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2912
Patents: 267.98245 Da
Monoisotopic Mass: 3.1
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]+	268.98973	149.7
[M+Na]+	290.97167	159.7
[M-H]-	266.97517	150.8
[M+NH4]+	286.01627	167.5
[M+K]+	306.94561	153.9
[M+H-H2O]+	250.97971	147.2
[M+HCOO]-	312.98065	157.0
[M+CH3COO]-	326.99630	193.9
[M+Na-2H]-	288.95712	151.6
[M]+	267.98190	154.6
[M]-	267.98300	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe