CID 5543

Triallate

Structural Information

Molecular Formula

C₁₀H₁₆Cl₃NOS

SMILES

CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl

InChI

InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3

InChIKey

MWBPRDONLNQCFV-UHFFFAOYSA-N

Compound name

S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 74
References: 22820
Patents: 303.00183 Da
Monoisotopic Mass: 4.4
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]+	304.00911	169.9
[M+Na]+	325.99105	178.2
[M+NH4]+	321.03565	176.7
[M+K]+	341.96499	171.5
[M-H]-	301.99455	168.4
[M+Na-2H]-	323.97650	170.5
[M]+	303.00128	171.6
[M]-	303.00238	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe