CID 3051704

Brn 0828757

Structural Information

Molecular Formula
C13H10N2O2S3
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CSC(=N3)SCCC(=O)O
InChI
InChI=1S/C13H10N2O2S3/c16-11(17)5-6-18-13-15-9(7-19-13)12-14-8-3-1-2-4-10(8)20-12/h1-4,7H,5-6H2,(H,16,17)
InChIKey
XQEFZOSEZVVPJU-UHFFFAOYSA-N
Compound name
3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.99045 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.99773 164.9
[M+Na]+ 344.97967 176.3
[M+NH4]+ 340.02427 173.4
[M+K]+ 360.95361 167.9
[M-H]- 320.98317 167.6
[M+Na-2H]- 342.96512 169.3
[M]+ 321.98990 168.6
[M]- 321.99100 168.6
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

No patent data available for this compound.