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
2
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 178.3
[M+Na]+ 374.99022 188.4
[M-H]- 350.99372 181.7
[M+NH4]+ 370.03482 194.0
[M+K]+ 390.96416 181.1
[M+H-H2O]+ 334.99826 175.0
[M+HCOO]- 396.99920 180.5
[M+CH3COO]- 411.01485 187.6
[M+Na-2H]- 372.97567 172.8
[M]+ 352.00045 179.8
[M]- 352.00155 179.8
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