CID 591459

4-nitrobenzoylacetonitrile

Structural Information

Molecular Formula
C9H6N2O3
SMILES
C1=CC(=CC=C1C(=O)CC#N)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5H2
InChIKey
DXYPCBNFJFSXFY-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

48
Patents

190.03784 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.045116 144.6
[M+Na]+ 213.027058 153.5
[M-H]- 189.030564 147.7
[M+NH4]+ 208.071663 161.1
[M+K]+ 229.000998 147.6
[M+H-H2O]+ 173.035100 136.1
[M+HCOO]- 235.036041 165.7
[M+CH3COO]- 249.051691 189.5
[M+Na-2H]- 211.012506 150.3
[M]+ 190.03729142 138.6
[M]- 190.03838858 138.6
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