CID 21179

Brn 0422263

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]+ 311.15764 172.5
[M+Na]+ 333.13958 185.5
[M+NH4]+ 328.18418 181.6
[M+K]+ 349.11352 177.3
[M-H]- 309.14308 177.5
[M+Na-2H]- 331.12503 179.9
[M]+ 310.14981 176.3
[M]- 310.15091 176.3
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.