CID 5284376

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Structural Information

Molecular Formula

C₁₀H₁₇Cl₂NOS

SMILES

CC(C)N(C(C)C)C(=O)SC/C(=C/Cl)/Cl

InChI

InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-

InChIKey

SPANOECCGNXGNR-UITAMQMPSA-N

Compound name

S-[(Z)-2,3-dichloroprop-2-enyl] N,N-di(propan-2-yl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 19
References: 13785
Patents: 269.0408 Da
Monoisotopic Mass: 3.6
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]+	270.048076	157.4
[M+Na]+	292.030018	162.9
[M-H]-	268.033524	158.7
[M+NH4]+	287.074623	176.1
[M+K]+	308.003958	159.4
[M+H-H2O]+	252.038060	154.1
[M+HCOO]-	314.039001	163.3
[M+CH3COO]-	328.054651	201.1
[M+Na-2H]-	290.015466	153.5
[M]+	269.04025142	162.9
[M]-	269.04134858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe