CID 4562585

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

Structural Information

Molecular Formula
C10H9NO4S
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C(C(=O)O)O)O
InChI
InChI=1S/C10H9NO4S/c12-7(8(13)10(14)15)9-11-5-3-1-2-4-6(5)16-9/h1-4,7-8,12-13H,(H,14,15)
InChIKey
LSSZVQDQXRRRSP-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

239.02522 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.03250 148.6
[M+Na]+ 262.01444 156.7
[M-H]- 238.01794 148.6
[M+NH4]+ 257.05904 166.0
[M+K]+ 277.98838 153.5
[M+H-H2O]+ 222.02248 143.5
[M+HCOO]- 284.02342 161.9
[M+CH3COO]- 298.03907 181.7
[M+Na-2H]- 259.99989 150.0
[M]+ 239.02467 150.9
[M]- 239.02577 150.9
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.