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]+ 233.03793 153.8
[M+Na]+ 255.01987 165.5
[M-H]- 231.02337 159.2
[M+NH4]+ 250.06447 171.1
[M+K]+ 270.99381 160.8
[M+H-H2O]+ 215.02791 140.7
[M+HCOO]- 277.02885 168.3
[M+CH3COO]- 291.04450 198.6
[M+Na-2H]- 253.00532 153.7
[M]+ 232.03010 150.1
[M]- 232.03120 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.