CID 3048818

2,3-dihydro-alpha-(1-((3-(butylthio)propyl)amino)ethyl)-1h-indenemethanol hydrochloride

Structural Information

Molecular Formula
C19H31NOS
SMILES
CCCCSCCCNC(C)C(C1=CC2=C(CCC2)C=C1)O
InChI
InChI=1S/C19H31NOS/c1-3-4-12-22-13-6-11-20-15(2)19(21)18-10-9-16-7-5-8-17(16)14-18/h9-10,14-15,19-21H,3-8,11-13H2,1-2H3
InChIKey
GEJFDWHNCCAFQD-UHFFFAOYSA-N
Compound name
2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.21265 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.21993 181.2
[M+Na]+ 344.20187 183.7
[M-H]- 320.20537 182.6
[M+NH4]+ 339.24647 197.8
[M+K]+ 360.17581 178.9
[M+H-H2O]+ 304.20991 174.5
[M+HCOO]- 366.21085 194.0
[M+CH3COO]- 380.22650 209.8
[M+Na-2H]- 342.18732 178.3
[M]+ 321.21210 183.1
[M]- 321.21320 183.1
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.