CID 12382744

3-(3-nitrophenyl)-3-oxopropanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

190.03784 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04512 140.1
[M+Na]+ 213.02706 152.2
[M+NH4]+ 208.07166 144.2
[M+K]+ 229.00100 145.9
[M-H]- 189.03056 135.3
[M+Na-2H]- 211.01251 143.5
[M]+ 190.03729 139.4
[M]- 190.03839 139.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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