CID 19848917

202584-22-3

Structural Information

Molecular Formula
C9H9NS
SMILES
CSC1=CC2=C(C=C1)C=CN2
InChI
InChI=1S/C9H9NS/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3
InChIKey
XBTHQAKYJGTLRT-UHFFFAOYSA-N
Compound name
6-methylsulfanyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

163.04558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 129.9
[M+Na]+ 186.03480 141.2
[M-H]- 162.03830 132.9
[M+NH4]+ 181.07940 152.8
[M+K]+ 202.00874 136.8
[M+H-H2O]+ 146.04284 124.9
[M+HCOO]- 208.04378 148.9
[M+CH3COO]- 222.05943 144.5
[M+Na-2H]- 184.02025 135.3
[M]+ 163.04503 132.5
[M]- 163.04613 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

No literature data available for this compound.

Patent stripe

patents stripe