CID 47002479

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C11H8N2O2S
SMILES
C1C(=O)N(C(=O)S1)CC2=CC(=CC=C2)C#N
InChI
InChI=1S/C11H8N2O2S/c12-5-8-2-1-3-9(4-8)6-13-10(14)7-16-11(13)15/h1-4H,6-7H2
InChIKey
WKBNKRHXUBMWPG-UHFFFAOYSA-N
Compound name
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.03065 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.037926 153.8
[M+Na]+ 255.019868 165.5
[M-H]- 231.023374 159.2
[M+NH4]+ 250.064473 171.1
[M+K]+ 270.993808 160.8
[M+H-H2O]+ 215.027910 140.7
[M+HCOO]- 277.028851 168.3
[M+CH3COO]- 291.044501 198.6
[M+Na-2H]- 253.005316 153.7
[M]+ 232.03010142 150.1
[M]- 232.03119858 150.1
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.