CID 78547

N-(4-nitrophenyl)-3-oxobutanamide

Structural Information

Molecular Formula
C10H10N2O4
SMILES
CC(=O)CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O4/c1-7(13)6-10(14)11-8-2-4-9(5-3-8)12(15)16/h2-5H,6H2,1H3,(H,11,14)
InChIKey
KCXJQNDNGLRYBN-UHFFFAOYSA-N
Compound name
N-(4-nitrophenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

222.06406 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.071336 145.2
[M+Na]+ 245.053278 150.9
[M-H]- 221.056784 148.9
[M+NH4]+ 240.097883 162.0
[M+K]+ 261.027218 145.8
[M+H-H2O]+ 205.061320 143.3
[M+HCOO]- 267.062261 170.4
[M+CH3COO]- 281.077911 184.4
[M+Na-2H]- 243.038726 151.1
[M]+ 222.06351142 143.9
[M]- 222.06460858 143.9
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

patents stripe