CID 24237783

1-[2-(benzylsulfanyl)ethyl]-3-(2-methylcyclohexyl)urea

Structural Information

Molecular Formula
C17H26N2OS
SMILES
CC1CCCCC1NC(=O)NCCSCC2=CC=CC=C2
InChI
InChI=1S/C17H26N2OS/c1-14-7-5-6-10-16(14)19-17(20)18-11-12-21-13-15-8-3-2-4-9-15/h2-4,8-9,14,16H,5-7,10-13H2,1H3,(H2,18,19,20)
InChIKey
OWUXUXDKUOFZOQ-UHFFFAOYSA-N
Compound name
1-(2-benzylsulfanylethyl)-3-(2-methylcyclohexyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

306.17657 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.183846 172.4
[M+Na]+ 329.165788 174.0
[M-H]- 305.169294 177.1
[M+NH4]+ 324.210393 186.7
[M+K]+ 345.139728 169.4
[M+H-H2O]+ 289.173830 164.0
[M+HCOO]- 351.174771 187.6
[M+CH3COO]- 365.190421 207.4
[M+Na-2H]- 327.151236 172.4
[M]+ 306.17602142 169.4
[M]- 306.17711858 169.4
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

patents stripe