CID 13019589

77248-65-8

Structural Information

Molecular Formula
C9H9NS
SMILES
CSC1=CC2=C(C=C1)NC=C2
InChI
InChI=1S/C9H9NS/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
InChIKey
SDCBCVSFFGUNSH-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

163.04558 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 129.9
[M+Na]+ 186.034798 141.2
[M-H]- 162.038304 132.9
[M+NH4]+ 181.079403 152.8
[M+K]+ 202.008738 136.8
[M+H-H2O]+ 146.042840 124.9
[M+HCOO]- 208.043781 148.9
[M+CH3COO]- 222.059431 144.5
[M+Na-2H]- 184.020246 135.3
[M]+ 163.04503142 132.5
[M]- 163.04612858 132.5
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