CID 435992

Nsc380277

Structural Information

Molecular Formula
C11H14NOS
SMILES
CC1=CC2=C(C=C1)[N+](=C(S2)C)CCO
InChI
InChI=1S/C11H14NOS/c1-8-3-4-10-11(7-8)14-9(2)12(10)5-6-13/h3-4,7,13H,5-6H2,1-2H3/q+1
InChIKey
UKMIDFYNTJLRJT-UHFFFAOYSA-N
Compound name
2-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

208.0796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08688 142.3
[M+Na]+ 231.06882 153.9
[M-H]- 207.07232 146.0
[M+NH4]+ 226.11342 163.5
[M+K]+ 247.04276 144.1
[M+H-H2O]+ 191.07686 139.9
[M+HCOO]- 253.07780 160.4
[M+CH3COO]- 267.09345 177.1
[M+Na-2H]- 229.05427 147.8
[M]+ 208.07905 146.2
[M]- 208.08015 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