CID 2902224

3383-66-2

Structural Information

Molecular Formula
C10H9NO2S2
SMILES
CC(C(=O)O)SC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H9NO2S2/c1-6(9(12)13)14-10-11-7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,12,13)
InChIKey
ZRMKAMAPVMHSFW-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

239.00748 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.014756 147.7
[M+Na]+ 261.996698 157.8
[M-H]- 238.000204 150.3
[M+NH4]+ 257.041303 167.2
[M+K]+ 277.970638 153.4
[M+H-H2O]+ 222.004740 142.8
[M+HCOO]- 284.005681 159.2
[M+CH3COO]- 298.021331 186.1
[M+Na-2H]- 259.982146 148.9
[M]+ 239.00693142 152.6
[M]- 239.00802858 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe