CID 51080

1h-indole, 3-(ethenylthio)-

Structural Information

Molecular Formula
C10H9NS
SMILES
C=CSC1=CNC2=CC=CC=C21
InChI
InChI=1S/C10H9NS/c1-2-12-10-7-11-9-6-4-3-5-8(9)10/h2-7,11H,1H2
InChIKey
GGHNHDGOUIQIIP-UHFFFAOYSA-N
Compound name
3-ethenylsulfanyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.04558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.05286 133.8
[M+Na]+ 198.03480 144.9
[M-H]- 174.03830 136.7
[M+NH4]+ 193.07940 156.1
[M+K]+ 214.00874 139.7
[M+H-H2O]+ 158.04284 128.6
[M+HCOO]- 220.04378 152.6
[M+CH3COO]- 234.05943 147.9
[M+Na-2H]- 196.02025 138.7
[M]+ 175.04503 136.0
[M]- 175.04613 136.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe