CID 3041717

Benzyl alcohol, alpha-(1-(sec-butylamino)ethyl)-4-(isopropylthio)-, hydrochloride

Structural Information

Molecular Formula
C16H27NOS
SMILES
CCC(C)NC(C)C(C1=CC=C(C=C1)SC(C)C)O
InChI
InChI=1S/C16H27NOS/c1-6-12(4)17-13(5)16(18)14-7-9-15(10-8-14)19-11(2)3/h7-13,16-18H,6H2,1-5H3
InChIKey
JTYBWMNZDHVYLI-UHFFFAOYSA-N
Compound name
2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

281.18134 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.18862 169.2
[M+Na]+ 304.17056 177.7
[M+NH4]+ 299.21516 176.6
[M+K]+ 320.14450 170.7
[M-H]- 280.17406 170.9
[M+Na-2H]- 302.15601 172.5
[M]+ 281.18079 171.2
[M]- 281.18189 171.2
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.