CID 38504

40507-94-6

Structural Information

Molecular Formula

C₈H₅Cl₂NO₂

SMILES

C1=CC2=C(C=C1Cl)OC(=O)N2CCl

InChI

InChI=1S/C8H5Cl2NO2/c9-4-11-6-2-1-5(10)3-7(6)13-8(11)12/h1-3H,4H2

InChIKey

DNIHQVLDLSLGQP-UHFFFAOYSA-N

Compound name

6-chloro-3-(chloromethyl)-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 216.96973 Da
Monoisotopic Mass: 2.8
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]+	217.97701	137.7
[M+Na]+	239.95895	152.0
[M-H]-	215.96245	142.0
[M+NH4]+	235.00355	158.4
[M+K]+	255.93289	147.6
[M+H-H2O]+	199.96699	133.2
[M+HCOO]-	261.96793	153.0
[M+CH3COO]-	275.98358	152.8
[M+Na-2H]-	237.94440	145.1
[M]+	216.96918	145.4
[M]-	216.97028	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe