CID 192711

Cns-5161

Structural Information

Molecular Formula
C16H18ClN3S2
SMILES
CN(C1=CC(=CC=C1)SC)C(=NC2=C(C=CC(=C2)SC)Cl)N
InChI
InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
InChIKey
JHVHEDNLONERHY-UHFFFAOYSA-N
Compound name
2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

260
Patents

351.06308 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.070356 177.8
[M+Na]+ 374.052298 185.0
[M-H]- 350.055804 186.1
[M+NH4]+ 369.096903 192.8
[M+K]+ 390.026238 178.0
[M+H-H2O]+ 334.060340 170.3
[M+HCOO]- 396.061281 189.0
[M+CH3COO]- 410.076931 221.4
[M+Na-2H]- 372.037746 177.2
[M]+ 351.06253142 182.1
[M]- 351.06362858 182.1
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