CID 3571491

2,4-dioxo-5-[[4-(phenylmethoxy)phenyl]methylene]-3-thiazolidinepropanenitrile

Structural Information

Molecular Formula
C20H16N2O3S
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C3C(=O)N(C(=O)S3)CCC#N
InChI
InChI=1S/C20H16N2O3S/c21-11-4-12-22-19(23)18(26-20(22)24)13-15-7-9-17(10-8-15)25-14-16-5-2-1-3-6-16/h1-3,5-10,13H,4,12,14H2
InChIKey
PVLRRKWPDSQQBM-UHFFFAOYSA-N
Compound name
3-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.08817 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09545 192.1
[M+Na]+ 387.07739 202.6
[M-H]- 363.08089 199.0
[M+NH4]+ 382.12199 204.0
[M+K]+ 403.05133 194.5
[M+H-H2O]+ 347.08543 177.0
[M+HCOO]- 409.08637 205.3
[M+CH3COO]- 423.10202 220.5
[M+Na-2H]- 385.06284 189.1
[M]+ 364.08762 189.4
[M]- 364.08872 189.4
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.