CID 102308

2,3-dimethylbenzothiazolium p-toluenesulphonate

Structural Information

Molecular Formula
C9H10NS
SMILES
CC1=[N+](C2=CC=CC=C2S1)C
InChI
InChI=1S/C9H10NS/c1-7-10(2)8-5-3-4-6-9(8)11-7/h3-6H,1-2H3/q+1
InChIKey
QBQDROYKEQDPRX-UHFFFAOYSA-N
Compound name
2,3-dimethyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

801
Patents

164.05339 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06067 129.3
[M+Na]+ 187.04261 141.6
[M-H]- 163.04611 134.5
[M+NH4]+ 182.08721 152.9
[M+K]+ 203.01655 132.9
[M+H-H2O]+ 147.05065 127.0
[M+HCOO]- 209.05159 149.5
[M+CH3COO]- 223.06724 170.9
[M+Na-2H]- 185.02806 136.8
[M]+ 164.05284 132.6
[M]- 164.05394 132.6
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