CID 5851314

3-(4-(methylthio)phenyl)-n-(3-nitrophenyl)acrylamide

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
CSC1=CC=C(C=C1)/C=C/C(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H14N2O3S/c1-22-15-8-5-12(6-9-15)7-10-16(19)17-13-3-2-4-14(11-13)18(20)21/h2-11H,1H3,(H,17,19)/b10-7+
InChIKey
WYXPYGMVWQTHEJ-JXMROGBWSA-N
Compound name
(E)-3-(4-methylsulfanylphenyl)-N-(3-nitrophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0725 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07978 170.6
[M+Na]+ 337.06172 175.7
[M-H]- 313.06522 177.0
[M+NH4]+ 332.10632 184.0
[M+K]+ 353.03566 166.3
[M+H-H2O]+ 297.06976 166.8
[M+HCOO]- 359.07070 190.5
[M+CH3COO]- 373.08635 199.8
[M+Na-2H]- 335.04717 174.0
[M]+ 314.07195 170.0
[M]- 314.07305 170.0
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.