CID 2761067

6-methanesulfonyl-1h-indole

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)C=CN2
InChI
InChI=1S/C9H9NO2S/c1-13(11,12)8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3
InChIKey
CGPAQJHSHAIUQG-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

174
Patents

195.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 138.7
[M+Na]+ 218.024618 150.5
[M-H]- 194.028124 142.0
[M+NH4]+ 213.069223 160.1
[M+K]+ 233.998558 146.3
[M+H-H2O]+ 178.032660 134.0
[M+HCOO]- 240.033601 156.9
[M+CH3COO]- 254.049251 176.2
[M+Na-2H]- 216.010066 144.9
[M]+ 195.03485142 142.2
[M]- 195.03594858 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

literature stripe

Patent stripe

patents stripe