CID 117682

3-thiazolidineacetic acid, 5-[2-(3-ethyl-2(3h)-benzothiazolylidene)ethylidene]-4-oxo-2-thioxo-

Structural Information

Molecular Formula
C16H14N2O3S3
SMILES
CCN1C2=CC=CC=C2SC1=CC=C3C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C16H14N2O3S3/c1-2-17-10-5-3-4-6-11(10)23-13(17)8-7-12-15(21)18(9-14(19)20)16(22)24-12/h3-8H,2,9H2,1H3,(H,19,20)
InChIKey
NVXMOCINNAPHSD-UHFFFAOYSA-N
Compound name
2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

81
Patents

378.01666 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.02394 186.3
[M+Na]+ 401.00588 195.8
[M-H]- 377.00938 189.3
[M+NH4]+ 396.05048 200.9
[M+K]+ 416.97982 187.6
[M+H-H2O]+ 361.01392 182.7
[M+HCOO]- 423.01486 188.1
[M+CH3COO]- 437.03051 210.2
[M+Na-2H]- 398.99133 179.9
[M]+ 378.01611 187.7
[M]- 378.01721 187.7
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