CID 1160380

30132-20-8

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂S

SMILES

C1=CC2=C(C=C1CCC(=O)O)SC(=N2)N

InChI

InChI=1S/C10H10N2O2S/c11-10-12-7-3-1-6(2-4-9(13)14)5-8(7)15-10/h1,3,5H,2,4H2,(H2,11,12)(H,13,14)

InChIKey

PMKXQVFLMAHCTC-UHFFFAOYSA-N

Compound name

3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 49
Patents: 222.0463 Da
Monoisotopic Mass: 1.8
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]+	223.05358	145.0
[M+Na]+	245.03552	155.2
[M-H]-	221.03902	147.5
[M+NH4]+	240.08012	164.7
[M+K]+	261.00946	150.9
[M+H-H2O]+	205.04356	139.3
[M+HCOO]-	267.04450	163.4
[M+CH3COO]-	281.06015	185.9
[M+Na-2H]-	243.02097	148.0
[M]+	222.04575	148.1
[M]-	222.04685	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe