CID 21179

Indole, 3-(3-amino-2-butyl)-5-benzylthio-

Structural Information

Molecular Formula
C19H22N2S
SMILES
CC(C1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)C(C)N
InChI
InChI=1S/C19H22N2S/c1-13(14(2)20)18-11-21-19-9-8-16(10-17(18)19)22-12-15-6-4-3-5-7-15/h3-11,13-14,21H,12,20H2,1-2H3
InChIKey
QTPKJXSZCGWIIV-UHFFFAOYSA-N
Compound name
3-(5-benzylsulfanyl-1H-indol-3-yl)butan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.15036 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.157636 173.2
[M+Na]+ 333.139578 180.6
[M-H]- 309.143084 178.0
[M+NH4]+ 328.184183 189.1
[M+K]+ 349.113518 173.8
[M+H-H2O]+ 293.147620 165.9
[M+HCOO]- 355.148561 188.6
[M+CH3COO]- 369.164211 183.6
[M+Na-2H]- 331.125026 173.0
[M]+ 310.14981142 174.3
[M]- 310.15090858 174.3
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.