CID 203826

1,3-dibenzyl-2-methyl-2-thiopseudourea hydroiodide

Structural Information

Molecular Formula
C16H18N2S
SMILES
CSC(=NCC1=CC=CC=C1)NCC2=CC=CC=C2
InChI
InChI=1S/C16H18N2S/c1-19-16(17-12-14-8-4-2-5-9-14)18-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,17,18)
InChIKey
FNOSYEMGBYKGBY-UHFFFAOYSA-N
Compound name
methyl N,N'-dibenzylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

270.11908 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.126356 162.1
[M+Na]+ 293.108298 167.2
[M-H]- 269.111804 169.4
[M+NH4]+ 288.152903 178.8
[M+K]+ 309.082238 162.3
[M+H-H2O]+ 253.116340 153.6
[M+HCOO]- 315.117281 183.3
[M+CH3COO]- 329.132931 202.1
[M+Na-2H]- 291.093746 166.4
[M]+ 270.11853142 162.9
[M]- 270.11962858 162.9
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