CID 80450

6270-07-1

Structural Information

Molecular Formula
C10H12N2O3
SMILES
CC(=O)NCCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O3/c1-8(13)11-7-6-9-2-4-10(5-3-9)12(14)15/h2-5H,6-7H2,1H3,(H,11,13)
InChIKey
DIRUSBMKFDPKDI-UHFFFAOYSA-N
Compound name
N-[2-(4-nitrophenyl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

208.0848 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.092076 143.7
[M+Na]+ 231.074018 149.6
[M-H]- 207.077524 147.4
[M+NH4]+ 226.118623 161.4
[M+K]+ 247.047958 144.0
[M+H-H2O]+ 191.082060 141.9
[M+HCOO]- 253.083001 169.6
[M+CH3COO]- 267.098651 182.6
[M+Na-2H]- 229.059466 150.6
[M]+ 208.08425142 142.4
[M]- 208.08534858 142.4
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

patents stripe