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

25
Patents

306.17657 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.18385 172.4
[M+Na]+ 329.16579 174.0
[M-H]- 305.16929 177.1
[M+NH4]+ 324.21039 186.7
[M+K]+ 345.13973 169.4
[M+H-H2O]+ 289.17383 164.0
[M+HCOO]- 351.17477 187.6
[M+CH3COO]- 365.19042 207.4
[M+Na-2H]- 327.15124 172.4
[M]+ 306.17602 169.4
[M]- 306.17712 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