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]+ 315.079776 170.6
[M+Na]+ 337.061718 175.7
[M-H]- 313.065224 177.0
[M+NH4]+ 332.106323 184.0
[M+K]+ 353.035658 166.3
[M+H-H2O]+ 297.069760 166.8
[M+HCOO]- 359.070701 190.5
[M+CH3COO]- 373.086351 199.8
[M+Na-2H]- 335.047166 174.0
[M]+ 314.07195142 170.0
[M]- 314.07304858 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.