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]+ 254.15732 160.5
[M+Na]+ 276.13926 164.7
[M-H]- 252.14276 162.0
[M+NH4]+ 271.18386 177.1
[M+K]+ 292.11320 161.0
[M+H-H2O]+ 236.14730 153.8
[M+HCOO]- 298.14824 175.6
[M+CH3COO]- 312.16389 197.2
[M+Na-2H]- 274.12471 159.7
[M]+ 253.14949 162.2
[M]- 253.15059 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.