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 153.7
[M+Na]+ 275.05866 164.2
[M-H]- 251.06216 157.1
[M+NH4]+ 270.10326 172.6
[M+K]+ 291.03260 155.1
[M+H-H2O]+ 235.06670 150.8
[M+HCOO]- 297.06764 170.9
[M+CH3COO]- 311.08329 183.9
[M+Na-2H]- 273.04411 157.9
[M]+ 252.06889 159.3
[M]- 252.06999 159.3
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