CID 114287

Benzothiazolium, 3-ethyl-6-methoxy-2,5-dimethyl-, iodide

Structural Information

Molecular Formula
C12H16NOS
SMILES
CC[N+]1=C(SC2=C1C=C(C(=C2)OC)C)C
InChI
InChI=1S/C12H16NOS/c1-5-13-9(3)15-12-7-11(14-4)8(2)6-10(12)13/h6-7H,5H2,1-4H3/q+1
InChIKey
PILRUPPBFLEFGT-UHFFFAOYSA-N
Compound name
3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

222.09526 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.10254 146.3
[M+Na]+ 245.08448 158.7
[M-H]- 221.08798 151.6
[M+NH4]+ 240.12908 168.0
[M+K]+ 261.05842 149.7
[M+H-H2O]+ 205.09252 143.7
[M+HCOO]- 267.09346 165.5
[M+CH3COO]- 281.10911 184.0
[M+Na-2H]- 243.06993 151.1
[M]+ 222.09471 152.7
[M]- 222.09581 152.7
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

No patent data available for this compound.