CID 5284376

Diallate

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

7
Annotation Hits: 19
References: 11451
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]+	270.04808	162.3
[M+Na]+	292.03002	170.8
[M+NH4]+	287.07462	169.6
[M+K]+	308.00396	163.8
[M-H]-	268.03352	161.4
[M+Na-2H]-	290.01547	163.4
[M]+	269.04025	164.0
[M]-	269.04135	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe