CID 3021218

1-(2-((3,5-di-t-butyl-4-hydroxyphenyl)thio)hexyl)urea

Structural Information

Molecular Formula
C21H36N2O2S
SMILES
CCCCC(CNC(=O)N)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C21H36N2O2S/c1-8-9-10-14(13-23-19(22)25)26-15-11-16(20(2,3)4)18(24)17(12-15)21(5,6)7/h11-12,14,24H,8-10,13H2,1-7H3,(H3,22,23,25)
InChIKey
DPPRMAISXXNFCA-UHFFFAOYSA-N
Compound name
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.24976 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.25704 196.4
[M+Na]+ 403.23898 199.3
[M-H]- 379.24248 197.1
[M+NH4]+ 398.28358 207.9
[M+K]+ 419.21292 195.0
[M+H-H2O]+ 363.24702 189.5
[M+HCOO]- 425.24796 206.8
[M+CH3COO]- 439.26361 225.2
[M+Na-2H]- 401.22443 192.8
[M]+ 380.24921 199.0
[M]- 380.25031 199.0
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.