CID 21726

5564-13-6

Structural Information

Molecular Formula
C19H22N2S
SMILES
CC(CC1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)NC
InChI
InChI=1S/C19H22N2S/c1-14(20-2)10-16-12-21-19-9-8-17(11-18(16)19)22-13-15-6-4-3-5-7-15/h3-9,11-12,14,20-21H,10,13H2,1-2H3
InChIKey
WUCSBBFMOBYCLN-UHFFFAOYSA-N
Compound name
1-(5-benzylsulfanyl-1H-indol-3-yl)-N-methylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.15036 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.157636 172.2
[M+Na]+ 333.139578 180.1
[M-H]- 309.143084 177.5
[M+NH4]+ 328.184183 188.5
[M+K]+ 349.113518 172.9
[M+H-H2O]+ 293.147620 164.7
[M+HCOO]- 355.148561 189.3
[M+CH3COO]- 369.164211 183.0
[M+Na-2H]- 331.125026 174.1
[M]+ 310.14981142 174.8
[M]- 310.15090858 174.8
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.