CID 4178449

2-methyl-3-propylbenzothiazolium iodide

Structural Information

Molecular Formula
C11H14NS
SMILES
CCC[N+]1=C(SC2=CC=CC=C21)C
InChI
InChI=1S/C11H14NS/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12/h4-7H,3,8H2,1-2H3/q+1
InChIKey
SPNULQAFNCKAPD-UHFFFAOYSA-N
Compound name
2-methyl-3-propyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

80
Patents

192.0847 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.09198 138.8
[M+Na]+ 215.07392 150.2
[M-H]- 191.07742 143.5
[M+NH4]+ 210.11852 161.2
[M+K]+ 231.04786 141.0
[M+H-H2O]+ 175.08196 136.0
[M+HCOO]- 237.08290 158.3
[M+CH3COO]- 251.09855 176.9
[M+Na-2H]- 213.05937 145.2
[M]+ 192.08415 142.8
[M]- 192.08525 142.8
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