CID 4109759

Nid-1

Structural Information

Molecular Formula
C15H14N2O3S
SMILES
CCC1=CC=CC=C1NC(=O)C=CC2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O3S/c1-2-11-5-3-4-6-13(11)16-14(18)9-7-12-8-10-15(21-12)17(19)20/h3-10H,2H2,1H3,(H,16,18)
InChIKey
YTQHWWVZNNZOIK-UHFFFAOYSA-N
Compound name
N-(2-ethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

302.0725 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.079776 170.0
[M+Na]+ 325.061718 175.6
[M-H]- 301.065224 176.8
[M+NH4]+ 320.106323 185.9
[M+K]+ 341.035658 166.7
[M+H-H2O]+ 285.069760 167.1
[M+HCOO]- 347.070701 191.0
[M+CH3COO]- 361.086351 196.6
[M+Na-2H]- 323.047166 171.7
[M]+ 302.07195142 169.9
[M]- 302.07304858 169.9
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.