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 140.8
[M+Na]+ 227.07392 157.3
[M+NH4]+ 222.11852 152.3
[M+K]+ 243.04786 149.5
[M-H]- 203.07742 147.4
[M+Na-2H]- 225.05937 150.5
[M]+ 204.08415 146.1
[M]- 204.08525 146.1
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.