CID 5472883

Nsc722245

Structural Information

Molecular Formula
C18H11N3O2S
SMILES
C1C(=O)S/C(=C(\C#N)/C2=NC3=CC=CC=C3O2)/N1C4=CC=CC=C4
InChI
InChI=1S/C18H11N3O2S/c19-10-13(17-20-14-8-4-5-9-15(14)23-17)18-21(11-16(22)24-18)12-6-2-1-3-7-12/h1-9H,11H2/b18-13+
InChIKey
XYLCJNKKAJIIRJ-QGOAFFKASA-N
Compound name
(2E)-2-(1,3-benzoxazol-2-yl)-2-(5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.0572 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06448 183.9
[M+Na]+ 356.04642 196.9
[M-H]- 332.04992 191.2
[M+NH4]+ 351.09102 197.0
[M+K]+ 372.02036 189.3
[M+H-H2O]+ 316.05446 169.4
[M+HCOO]- 378.05540 196.4
[M+CH3COO]- 392.07105 193.6
[M+Na-2H]- 354.03187 182.2
[M]+ 333.05665 181.2
[M]- 333.05775 181.2
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

No patent data available for this compound.