CID 109917

5-(3-ethylbenzothiazol-2(3h)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid

Structural Information

Molecular Formula
C14H12N2O3S3
SMILES
CCN1C2=CC=CC=C2SC1=C3C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C14H12N2O3S3/c1-2-15-8-5-3-4-6-9(8)21-13(15)11-12(19)16(7-10(17)18)14(20)22-11/h3-6H,2,7H2,1H3,(H,17,18)
InChIKey
JIGTUJHXEHURKA-UHFFFAOYSA-N
Compound name
2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

352.001 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.00828 178.8
[M+Na]+ 374.99022 186.8
[M+NH4]+ 370.03482 185.4
[M+K]+ 390.96416 179.8
[M-H]- 350.99372 179.5
[M+Na-2H]- 372.97567 178.5
[M]+ 352.00045 181.1
[M]- 352.00155 181.1
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