CID 21782

Clodantoin

Structural Information

Molecular Formula

C₁₁H₁₇Cl₃N₂O₂S

SMILES

CCCCC(CC)C1C(=O)N(C(=O)N1)SC(Cl)(Cl)Cl

InChI

InChI=1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)

InChIKey

VOGJJBHRUDVEFM-UHFFFAOYSA-N

Compound name

5-heptan-3-yl-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 6
References: 2954
Patents: 346.00763 Da
Monoisotopic Mass: 4.7
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]+	347.014906	175.6
[M+Na]+	368.996848	183.2
[M-H]-	345.000354	174.0
[M+NH4]+	364.041453	189.7
[M+K]+	384.970788	176.9
[M+H-H2O]+	329.004890	171.4
[M+HCOO]-	391.005831	171.4
[M+CH3COO]-	405.021481	204.0
[M+Na-2H]-	366.982296	170.5
[M]+	346.00708142	178.6
[M]-	346.00817858	178.6

Literature stripe

literature stripe

Patent stripe

patents stripe