CID 113091

5-chloro-3-ethyl-2-methylbenzothiazolium p-toluenesulfonate

Structural Information

Molecular Formula
C10H11ClNS
SMILES
CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C
InChI
InChI=1S/C10H11ClNS/c1-3-12-7(2)13-10-5-4-8(11)6-9(10)12/h4-6H,3H2,1-2H3/q+1
InChIKey
XQMQGXDUQPLVES-UHFFFAOYSA-N
Compound name
5-chloro-3-ethyl-2-methyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

212.03008 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03736 140.5
[M+Na]+ 235.01930 153.5
[M-H]- 211.02280 145.4
[M+NH4]+ 230.06390 163.1
[M+K]+ 250.99324 143.0
[M+H-H2O]+ 195.02734 138.7
[M+HCOO]- 257.02828 155.4
[M+CH3COO]- 271.04393 178.8
[M+Na-2H]- 233.00475 146.1
[M]+ 212.02953 146.2
[M]- 212.03063 146.2
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