CID 203822

Pseudourea, 1,3-dicyclohexyl-2-(3-phenylpropyl)-2-thio-, hydrobromide

Structural Information

Molecular Formula
C22H34N2S
SMILES
C1CCC(CC1)NC(=NC2CCCCC2)SCCCC3=CC=CC=C3
InChI
InChI=1S/C22H34N2S/c1-4-11-19(12-5-1)13-10-18-25-22(23-20-14-6-2-7-15-20)24-21-16-8-3-9-17-21/h1,4-5,11-12,20-21H,2-3,6-10,13-18H2,(H,23,24)
InChIKey
SMOSMJYILOITPI-UHFFFAOYSA-N
Compound name
3-phenylpropyl N,N'-dicyclohexylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.24426 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.25154 186.4
[M+Na]+ 381.23348 184.0
[M-H]- 357.23698 193.5
[M+NH4]+ 376.27808 198.3
[M+K]+ 397.20742 178.7
[M+H-H2O]+ 341.24152 176.3
[M+HCOO]- 403.24246 198.6
[M+CH3COO]- 417.25811 217.9
[M+Na-2H]- 379.21893 184.9
[M]+ 358.24371 178.3
[M]- 358.24481 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.