CID 111576

68758-84-9

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 174.9
[M+Na]+ 361.01095 184.6
[M-H]- 337.01445 178.1
[M+NH4]+ 356.05555 191.2
[M+K]+ 376.98489 177.4
[M+H-H2O]+ 321.01899 171.3
[M+HCOO]- 383.01993 176.9
[M+CH3COO]- 397.03558 184.3
[M+Na-2H]- 358.99640 169.5
[M]+ 338.02118 175.5
[M]- 338.02228 175.5
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.