CID 39851

Trilan

Structural Information

Molecular Formula

C₇H₂Cl₃NO₂

SMILES

C1=C2C(=C(C(=C1Cl)Cl)Cl)NC(=O)O2

InChI

InChI=1S/C7H2Cl3NO2/c8-2-1-3-6(5(10)4(2)9)11-7(12)13-3/h1H,(H,11,12)

InChIKey

OOXHZCGBJSGVTN-UHFFFAOYSA-N

Compound name

4,5,6-trichloro-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 62
Patents: 236.91512 Da
Monoisotopic Mass: 3.0
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]+	237.92240	140.2
[M+Na]+	259.90434	155.0
[M-H]-	235.90784	142.4
[M+NH4]+	254.94894	159.5
[M+K]+	275.87828	149.3
[M+H-H2O]+	219.91238	136.9
[M+HCOO]-	281.91332	148.7
[M+CH3COO]-	295.92897	154.0
[M+Na-2H]-	257.88979	145.8
[M]+	236.91457	146.0
[M]-	236.91567	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe