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

52
Patents

367.05798 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06526 181.3
[M+Na]+ 390.04720 188.1
[M-H]- 366.05070 189.7
[M+NH4]+ 385.09180 195.5
[M+K]+ 406.02114 181.7
[M+H-H2O]+ 350.05524 173.8
[M+HCOO]- 412.05618 191.9
[M+CH3COO]- 426.07183 223.7
[M+Na-2H]- 388.03265 180.0
[M]+ 367.05743 185.9
[M]- 367.05853 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe