CID 3076999

2-(5-hexyloxy-1h-indol-2-ylthio)-2-phenylpropanol

Structural Information

Molecular Formula
C23H29NO2S
SMILES
CCCCCCOC1=CC2=C(C=C1)NC(=C2)SC(C)(CO)C3=CC=CC=C3
InChI
InChI=1S/C23H29NO2S/c1-3-4-5-9-14-26-20-12-13-21-18(15-20)16-22(24-21)27-23(2,17-25)19-10-7-6-8-11-19/h6-8,10-13,15-16,24-25H,3-5,9,14,17H2,1-2H3
InChIKey
UKXKKLXPRFBSJG-UHFFFAOYSA-N
Compound name
2-[(5-hexoxy-1H-indol-2-yl)sulfanyl]-2-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

383.1919 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19918 195.3
[M+Na]+ 406.18112 201.9
[M-H]- 382.18462 198.6
[M+NH4]+ 401.22572 208.0
[M+K]+ 422.15506 194.4
[M+H-H2O]+ 366.18916 187.7
[M+HCOO]- 428.19010 208.4
[M+CH3COO]- 442.20575 213.9
[M+Na-2H]- 404.16657 196.2
[M]+ 383.19135 200.8
[M]- 383.19245 200.8
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

patents stripe