CID 224561

3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C10H9NO2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCCC(=O)O
InChI
InChI=1S/C10H9NO2S2/c12-9(13)5-6-14-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)
InChIKey
DXSBAOMLHPFLMW-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

368
Patents

239.00748 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.01476 147.3
[M+Na]+ 261.99670 157.8
[M-H]- 238.00020 149.8
[M+NH4]+ 257.04130 166.9
[M+K]+ 277.97064 152.8
[M+H-H2O]+ 222.00474 142.2
[M+HCOO]- 284.00568 159.9
[M+CH3COO]- 298.02133 159.9
[M+Na-2H]- 259.98215 149.4
[M]+ 239.00693 152.7
[M]- 239.00803 152.7
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

patents stripe