CID 16072

Dichlormate

Structural Information

Molecular Formula

C₉H₉Cl₂NO₂

SMILES

CNC(=O)OCC1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)

InChIKey

DSVOTYIOPGIVPP-UHFFFAOYSA-N

Compound name

(3,4-dichlorophenyl)methyl N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 4892
Patents: 233.00104 Da
Monoisotopic Mass: 2.7
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]+	234.00832	145.1
[M+Na]+	255.99026	154.8
[M-H]-	231.99376	148.6
[M+NH4]+	251.03486	164.5
[M+K]+	271.96420	150.2
[M+H-H2O]+	215.99830	141.2
[M+HCOO]-	277.99924	160.8
[M+CH3COO]-	292.01489	189.6
[M+Na-2H]-	253.97571	149.7
[M]+	233.00049	149.5
[M]-	233.00159	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe