CID 111576

Dtxsid7071735

Structural Information

Molecular Formula
C14H14N2O2S3
SMILES
CCN1C2=CC=CC=C2SC1=C3CN(C(=S)S3)CC(=O)O
InChI
InChI=1S/C14H14N2O2S3/c1-2-16-9-5-3-4-6-10(9)20-13(16)11-7-15(8-12(17)18)14(19)21-11/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKey
XKQSJDQRKZUQFR-UHFFFAOYSA-N
Compound name
2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.02173 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.02901 173.7
[M+Na]+ 361.01095 182.0
[M+NH4]+ 356.05555 181.2
[M+K]+ 376.98489 174.4
[M-H]- 337.01445 175.1
[M+Na-2H]- 358.99640 174.2
[M]+ 338.02118 176.3
[M]- 338.02228 176.3
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.