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]+ 238.053236 149.8
[M+Na]+ 260.035178 159.0
[M-H]- 236.038684 152.5
[M+NH4]+ 255.079783 169.1
[M+K]+ 276.009118 156.2
[M+H-H2O]+ 220.043220 144.0
[M+HCOO]- 282.044161 166.8
[M+CH3COO]- 296.059811 186.4
[M+Na-2H]- 258.020626 152.3
[M]+ 237.04541142 155.4
[M]- 237.04650858 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.