CID 5751075

(5e)-5-[4-(benzyloxy)benzylidene]-1,3-thiazolidine-2,4-dione

Structural Information

Molecular Formula
C17H13NO3S
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C/3\C(=O)NC(=O)S3
InChI
InChI=1S/C17H13NO3S/c19-16-15(22-17(20)18-16)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19,20)/b15-10+
InChIKey
NITHMFXIRVGRJD-XNTDXEJSSA-N
Compound name
(5E)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

32
Patents

311.0616 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06888 171.3
[M+Na]+ 334.05082 179.3
[M-H]- 310.05432 178.7
[M+NH4]+ 329.09542 186.0
[M+K]+ 350.02476 172.9
[M+H-H2O]+ 294.05886 163.5
[M+HCOO]- 356.05980 187.6
[M+CH3COO]- 370.07545 182.2
[M+Na-2H]- 332.03627 170.3
[M]+ 311.06105 171.2
[M]- 311.06215 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe