CID 58995914

Schembl106414

Structural Information

Molecular Formula
C13H16NS
SMILES
CN1C=C(C2=CC=CC=C21)[S+]3CCCC3
InChI
InChI=1S/C13H16NS/c1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/q+1
InChIKey
XFLDWYFMDWBMLB-UHFFFAOYSA-N
Compound name
1-methyl-3-(thiolan-1-ium-1-yl)indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

474
Patents

218.10034 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10762 148.9
[M+Na]+ 241.08956 158.9
[M-H]- 217.09306 156.6
[M+NH4]+ 236.13416 171.6
[M+K]+ 257.06350 149.6
[M+H-H2O]+ 201.09760 145.8
[M+HCOO]- 263.09854 167.4
[M+CH3COO]- 277.11419 179.6
[M+Na-2H]- 239.07501 151.8
[M]+ 218.09979 149.4
[M]- 218.10089 149.4
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