CID 19879910

S-phenyl indole-3-thiolobutyrate

Structural Information

Molecular Formula
C18H17NOS
SMILES
C1=CC=C(C=C1)SC(=O)CCCC2=CNC3=CC=CC=C32
InChI
InChI=1S/C18H17NOS/c20-18(21-15-8-2-1-3-9-15)12-6-7-14-13-19-17-11-5-4-10-16(14)17/h1-5,8-11,13,19H,6-7,12H2
InChIKey
WNEPVMFIDAKEMV-UHFFFAOYSA-N
Compound name
S-phenyl 4-(1H-indol-3-yl)butanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

295.1031 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11038 168.4
[M+Na]+ 318.09232 177.0
[M-H]- 294.09582 173.7
[M+NH4]+ 313.13692 185.2
[M+K]+ 334.06626 170.2
[M+H-H2O]+ 278.10036 161.2
[M+HCOO]- 340.10130 185.3
[M+CH3COO]- 354.11695 179.7
[M+Na-2H]- 316.07777 170.6
[M]+ 295.10255 171.5
[M]- 295.10365 171.5
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