CID 86949

17091-45-1

Structural Information

Molecular Formula
C12H14NS
SMILES
CC1=CSC(=[N+]1CC2=CC=CC=C2)C
InChI
InChI=1S/C12H14NS/c1-10-9-14-11(2)13(10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1
InChIKey
UPYMDKHGOHPTRB-UHFFFAOYSA-N
Compound name
3-benzyl-2,4-dimethyl-1,3-thiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

204.0847 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09198 143.5
[M+Na]+ 227.07392 153.5
[M-H]- 203.07742 150.3
[M+NH4]+ 222.11852 164.0
[M+K]+ 243.04786 144.1
[M+H-H2O]+ 187.08196 139.7
[M+HCOO]- 249.08290 162.9
[M+CH3COO]- 263.09855 178.3
[M+Na-2H]- 225.05937 147.6
[M]+ 204.08415 145.0
[M]- 204.08525 145.0
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

No patent data available for this compound.