CID 2941514

3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid

Structural Information

Molecular Formula
C11H11NO3S
SMILES
COC(CC1=NC2=CC=CC=C2S1)C(=O)O
InChI
InChI=1S/C11H11NO3S/c1-15-8(11(13)14)6-10-12-7-4-2-3-5-9(7)16-10/h2-5,8H,6H2,1H3,(H,13,14)
InChIKey
YMRYELDXMWHXIK-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.04596 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.05324 149.8
[M+Na]+ 260.03518 159.0
[M-H]- 236.03868 152.5
[M+NH4]+ 255.07978 169.1
[M+K]+ 276.00912 156.2
[M+H-H2O]+ 220.04322 144.0
[M+HCOO]- 282.04416 166.8
[M+CH3COO]- 296.05981 186.4
[M+Na-2H]- 258.02063 152.3
[M]+ 237.04541 155.3
[M]- 237.04651 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.