CID 84712

Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)

Structural Information

Molecular Formula
C10H12NS
SMILES
CC[N+]1=C(SC2=CC=CC=C21)C
InChI
InChI=1S/C10H12NS/c1-3-11-8(2)12-10-7-5-4-6-9(10)11/h4-7H,3H2,1-2H3/q+1
InChIKey
OGRZMXBJGTZUGN-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

878
Patents

178.06905 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.07633 134.0
[M+Na]+ 201.05827 145.9
[M-H]- 177.06177 139.0
[M+NH4]+ 196.10287 157.1
[M+K]+ 217.03221 137.0
[M+H-H2O]+ 161.06631 131.5
[M+HCOO]- 223.06725 153.9
[M+CH3COO]- 237.08290 173.9
[M+Na-2H]- 199.04372 141.0
[M]+ 178.06850 137.7
[M]- 178.06960 137.7
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

patents stripe