CID 4137053

3-(carboxymethyl)benzothiazolium bromide

Structural Information

Molecular Formula
C9H8NO2S
SMILES
C1=CC=C2C(=C1)[N+](=CS2)CC(=O)O
InChI
InChI=1S/C9H7NO2S/c11-9(12)5-10-6-13-8-4-2-1-3-7(8)10/h1-4,6H,5H2/p+1
InChIKey
KIQXPRRNZKQBOR-UHFFFAOYSA-O
Compound name
2-(1,3-benzothiazol-3-ium-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

194.02757 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03485 137.2
[M+Na]+ 217.01679 147.6
[M-H]- 193.02029 140.5
[M+NH4]+ 212.06139 158.1
[M+K]+ 232.99073 138.8
[M+H-H2O]+ 177.02483 134.6
[M+HCOO]- 239.02577 155.4
[M+CH3COO]- 253.04142 170.6
[M+Na-2H]- 215.00224 144.0
[M]+ 194.02702 139.6
[M]- 194.02812 139.6
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