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

8
Annotation Hits: 74
References: 27280
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]+	304.009106	160.4
[M+Na]+	325.991048	165.5
[M-H]-	301.994554	161.0
[M+NH4]+	321.035653	177.6
[M+K]+	341.964988	161.5
[M+H-H2O]+	285.999090	158.3
[M+HCOO]-	348.000031	160.4
[M+CH3COO]-	362.015681	206.8
[M+Na-2H]-	323.976496	155.0
[M]+	303.00128142	165.3
[M]-	303.00237858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe