CID 3041733

Benzyl alcohol, 4-(ethylthio)-alpha-(1-(octylamino)propyl)-, hydrochloride

Structural Information

Molecular Formula
C20H35NOS
SMILES
CCCCCCCCNC(CC)C(C1=CC=C(C=C1)SCC)O
InChI
InChI=1S/C20H35NOS/c1-4-7-8-9-10-11-16-21-19(5-2)20(22)17-12-14-18(15-13-17)23-6-3/h12-15,19-22H,4-11,16H2,1-3H3
InChIKey
NGHYQVFTUANPEO-UHFFFAOYSA-N
Compound name
1-(4-ethylsulfanylphenyl)-2-(octylamino)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

337.24393 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.25121 186.6
[M+Na]+ 360.23315 188.2
[M-H]- 336.23665 186.9
[M+NH4]+ 355.27775 199.8
[M+K]+ 376.20709 183.1
[M+H-H2O]+ 320.24119 178.7
[M+HCOO]- 382.24213 199.7
[M+CH3COO]- 396.25778 215.1
[M+Na-2H]- 358.21860 182.9
[M]+ 337.24338 190.5
[M]- 337.24448 190.5
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.