CID 9842186

Cns-5788

Structural Information

Molecular Formula

C₁₆H₁₈ClN₃OS₂

SMILES

CN(C1=CC(=CC=C1)S(=O)C)C(=NC2=C(C=CC(=C2)SC)Cl)N

InChI

InChI=1S/C16H18ClN3OS2/c1-20(11-5-4-6-13(9-11)23(3)21)16(18)19-15-10-12(22-2)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)

InChIKey

RODJWDCTFWIGQR-UHFFFAOYSA-N

Compound name

2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 78
Patents: 367.05798 Da
Monoisotopic Mass: 2.8
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]+	368.065256	181.3
[M+Na]+	390.047198	188.1
[M-H]-	366.050704	189.7
[M+NH4]+	385.091803	195.5
[M+K]+	406.021138	181.7
[M+H-H2O]+	350.055240	173.8
[M+HCOO]-	412.056181	191.9
[M+CH3COO]-	426.071831	223.7
[M+Na-2H]-	388.032646	180.0
[M]+	367.05743142	185.9
[M]-	367.05852858	185.9

Literature stripe

literature stripe

Patent stripe

patents stripe