CID 214791

3a,9-dimethyl-1,2,3,3a-tetrahydropyrrolo(2,1-b)benzothiazolium chloride

Structural Information

Molecular Formula
C12H16NS
SMILES
CC12CCC[N+]1(C3=CC=CC=C3S2)C
InChI
InChI=1S/C12H16NS/c1-12-8-5-9-13(12,2)10-6-3-4-7-11(10)14-12/h3-4,6-7H,5,8-9H2,1-2H3/q+1
InChIKey
GJKVBWXPTRYDGV-UHFFFAOYSA-N
Compound name
3a,9-dimethyl-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazol-9-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.10034 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10762 140.7
[M+Na]+ 229.08956 154.1
[M+NH4]+ 224.13416 156.0
[M+K]+ 245.06350 144.8
[M-H]- 205.09306 145.3
[M+Na-2H]- 227.07501 149.1
[M]+ 206.09979 145.2
[M]- 206.10089 145.2
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

No patent data available for this compound.