CID 108767

55775-26-3

Structural Information

Molecular Formula

C₁₁H₁₂NO₂S

SMILES

CC1=[N+](C2=CC=CC=C2S1)CCC(=O)O

InChI

InChI=1S/C11H11NO2S/c1-8-12(7-6-11(13)14)9-4-2-3-5-10(9)15-8/h2-5H,6-7H2,1H3/p+1

InChIKey

JEFFCLISTHLCQM-UHFFFAOYSA-O

Compound name

3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 222.05887 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.06615	146.0
[M+Na]+	245.04809	156.4
[M-H]-	221.05159	149.4
[M+NH4]+	240.09269	166.1
[M+K]+	261.02203	147.1
[M+H-H2O]+	205.05613	143.3
[M+HCOO]-	267.05707	163.5
[M+CH3COO]-	281.07272	177.7
[M+Na-2H]-	243.03354	151.2
[M]+	222.05832	149.6
[M]-	222.05942	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe