CID 170396

Benzothiazolium, 3-ethyl-2-(ethylthio)-, iodide

Structural Information

Molecular Formula
C11H14NS2
SMILES
CC[N+]1=C(SC2=CC=CC=C21)SCC
InChI
InChI=1S/C11H14NS2/c1-3-12-9-7-5-6-8-10(9)14-11(12)13-4-2/h5-8H,3-4H2,1-2H3/q+1
InChIKey
PTPAZLAGIQETCL-UHFFFAOYSA-N
Compound name
3-ethyl-2-ethylsulfanyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

224.05676 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06404 142.3
[M+Na]+ 247.04598 153.9
[M-H]- 223.04948 146.8
[M+NH4]+ 242.09058 163.7
[M+K]+ 263.01992 143.7
[M+H-H2O]+ 207.05402 139.8
[M+HCOO]- 269.05496 156.2
[M+CH3COO]- 283.07061 181.8
[M+Na-2H]- 245.03143 146.6
[M]+ 224.05621 147.0
[M]- 224.05731 147.0
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