CID 19848939

936902-08-8

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CS(=O)(=O)C1=CC=CC2=C1NC=C2
InChI
InChI=1S/C9H9NO2S/c1-13(11,12)8-4-2-3-7-5-6-10-9(7)8/h2-6,10H,1H3
InChIKey
BCZHZQBEZAXRLQ-UHFFFAOYSA-N
Compound name
7-methylsulfonyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

195.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 138.7
[M+Na]+ 218.02462 150.5
[M-H]- 194.02812 142.0
[M+NH4]+ 213.06922 160.1
[M+K]+ 233.99856 146.3
[M+H-H2O]+ 178.03266 134.0
[M+HCOO]- 240.03360 156.9
[M+CH3COO]- 254.04925 176.2
[M+Na-2H]- 216.01007 144.9
[M]+ 195.03485 142.2
[M]- 195.03595 142.2
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