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]+ 209.050506 141.9
[M+Na]+ 231.032448 151.9
[M-H]- 207.035954 145.0
[M+NH4]+ 226.077053 162.2
[M+K]+ 247.006388 142.8
[M+H-H2O]+ 191.040490 139.0
[M+HCOO]- 253.041431 159.7
[M+CH3COO]- 267.057081 173.6
[M+Na-2H]- 229.017896 148.2
[M]+ 208.04268142 144.7
[M]- 208.04377858 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