CID 3041719

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

Structural Information

Molecular Formula
C14H23NOS
SMILES
CCCCNC(C)C(C1=CC=C(C=C1)SC)O
InChI
InChI=1S/C14H23NOS/c1-4-5-10-15-11(2)14(16)12-6-8-13(17-3)9-7-12/h6-9,11,14-16H,4-5,10H2,1-3H3
InChIKey
VDGPAAJEHSQPLI-UHFFFAOYSA-N
Compound name
2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.15004 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.157316 160.5
[M+Na]+ 276.139258 164.7
[M-H]- 252.142764 162.0
[M+NH4]+ 271.183863 177.1
[M+K]+ 292.113198 161.0
[M+H-H2O]+ 236.147300 153.8
[M+HCOO]- 298.148241 175.6
[M+CH3COO]- 312.163891 197.2
[M+Na-2H]- 274.124706 159.7
[M]+ 253.14949142 162.2
[M]- 253.15058858 162.2
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.