CID 5720395

308101-56-6

Structural Information

Molecular Formula
C18H11N3O2S
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)/C(=C/C3=CC=CC=C3[N+](=O)[O-])/C#N
InChI
InChI=1S/C18H11N3O2S/c19-11-15(10-14-8-4-5-9-17(14)21(22)23)18-20-16(12-24-18)13-6-2-1-3-7-13/h1-10,12H/b15-10+
InChIKey
ULPXCEWOCWGMBM-XNTDXEJSSA-N
Compound name
(E)-3-(2-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

333.0572 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06448 191.6
[M+Na]+ 356.04642 200.3
[M-H]- 332.04992 198.1
[M+NH4]+ 351.09102 203.0
[M+K]+ 372.02036 188.8
[M+H-H2O]+ 316.05446 179.8
[M+HCOO]- 378.05540 206.3
[M+CH3COO]- 392.07105 210.4
[M+Na-2H]- 354.03187 191.7
[M]+ 333.05665 184.9
[M]- 333.05775 184.9
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.