CID 3021215

4-((1-(aminomethyl)pentyl)thio)-2,6-bis(1,1-dimethylethyl)phenol hydrochloride

Structural Information

Molecular Formula
C20H35NOS
SMILES
CCCCC(CN)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C20H35NOS/c1-8-9-10-14(13-21)23-15-11-16(19(2,3)4)18(22)17(12-15)20(5,6)7/h11-12,14,22H,8-10,13,21H2,1-7H3
InChIKey
PDBXLDYCAUDNHC-UHFFFAOYSA-N
Compound name
4-(1-aminohexan-2-ylsulfanyl)-2,6-ditert-butylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.24393 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.25121 185.8
[M+Na]+ 360.23315 190.3
[M-H]- 336.23665 187.0
[M+NH4]+ 355.27775 199.8
[M+K]+ 376.20709 185.6
[M+H-H2O]+ 320.24119 179.6
[M+HCOO]- 382.24213 196.3
[M+CH3COO]- 396.25778 215.7
[M+Na-2H]- 358.21860 182.9
[M]+ 337.24338 188.9
[M]- 337.24448 188.9
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.