CID 3084776

Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide

Structural Information

Molecular Formula
C12H14NO3S
SMILES
CC1=[N+](C2=C(S1)C=C(C=C2)OC)CCC(=O)O
InChI
InChI=1S/C12H13NO3S/c1-8-13(6-5-12(14)15)10-4-3-9(16-2)7-11(10)17-8/h3-4,7H,5-6H2,1-2H3/p+1
InChIKey
PMWAEQAWURXLTK-UHFFFAOYSA-O
Compound name
3-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.06944 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07672 151.3
[M+Na]+ 275.05866 165.6
[M+NH4]+ 270.10326 160.3
[M+K]+ 291.03260 160.3
[M-H]- 251.06216 153.8
[M+Na-2H]- 273.04411 156.5
[M]+ 252.06889 154.8
[M]- 252.06999 154.8
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.