CID 114276

Benzothiazolium, 3-(2-hydroxyethyl)-6-methoxy-2-methyl-, bromide

Structural Information

Molecular Formula
C11H14NO2S
SMILES
CC1=[N+](C2=C(S1)C=C(C=C2)OC)CCO
InChI
InChI=1S/C11H14NO2S/c1-8-12(5-6-13)10-4-3-9(14-2)7-11(10)15-8/h3-4,7,13H,5-6H2,1-2H3/q+1
InChIKey
HXJGOUZNPDEFHO-UHFFFAOYSA-N
Compound name
2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

224.07452 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08180 146.1
[M+Na]+ 247.06374 157.4
[M-H]- 223.06724 149.7
[M+NH4]+ 242.10834 166.5
[M+K]+ 263.03768 148.1
[M+H-H2O]+ 207.07178 143.4
[M+HCOO]- 269.07272 164.4
[M+CH3COO]- 283.08837 179.1
[M+Na-2H]- 245.04919 151.7
[M]+ 224.07397 151.3
[M]- 224.07507 151.3
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