CID 3032524

6964-37-0

Structural Information

Molecular Formula

C₉H₇Cl₂NO₂S

SMILES

COC(=S)NC(=O)C1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C9H7Cl2NO2S/c1-14-9(15)12-8(13)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,12,13,15)

InChIKey

JZNDXPPNJUJBQD-UHFFFAOYSA-N

Compound name

O-methyl N-(3,4-dichlorobenzoyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.95746 Da
Monoisotopic Mass: 4.0
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]+	263.96474	149.7
[M+Na]+	285.94668	159.1
[M-H]-	261.95018	153.7
[M+NH4]+	280.99128	168.4
[M+K]+	301.92062	153.8
[M+H-H2O]+	245.95472	146.2
[M+HCOO]-	307.95566	159.3
[M+CH3COO]-	321.97131	192.6
[M+Na-2H]-	283.93213	150.5
[M]+	262.95691	154.7
[M]-	262.95801	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe