CID 5720395

3-(2-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)acrylonitrile

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]+ 334.064476 191.6
[M+Na]+ 356.046418 200.3
[M-H]- 332.049924 198.1
[M+NH4]+ 351.091023 203.0
[M+K]+ 372.020358 188.8
[M+H-H2O]+ 316.054460 179.8
[M+HCOO]- 378.055401 206.3
[M+CH3COO]- 392.071051 210.4
[M+Na-2H]- 354.031866 191.7
[M]+ 333.05665142 184.9
[M]- 333.05774858 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.