CID 4459500

3-(2-carboxyethyl)benzothiazolium bromide

Structural Information

Molecular Formula
C10H10NO2S
SMILES
C1=CC=C2C(=C1)[N+](=CS2)CCC(=O)O
InChI
InChI=1S/C10H9NO2S/c12-10(13)5-6-11-7-14-9-4-2-1-3-8(9)11/h1-4,7H,5-6H2/p+1
InChIKey
YPSFPLNMGAJXHB-UHFFFAOYSA-O
Compound name
3-(1,3-benzothiazol-3-ium-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

208.04323 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05051 141.9
[M+Na]+ 231.03245 151.9
[M-H]- 207.03595 145.0
[M+NH4]+ 226.07705 162.2
[M+K]+ 247.00639 142.8
[M+H-H2O]+ 191.04049 139.0
[M+HCOO]- 253.04143 159.7
[M+CH3COO]- 267.05708 173.6
[M+Na-2H]- 229.01790 148.2
[M]+ 208.04268 144.7
[M]- 208.04378 144.7
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

patents stripe