CID 12079

3-nitrobenzonitrile

Structural Information

Molecular Formula
C7H4N2O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
InChIKey
RUSAWEHOGCWOPG-UHFFFAOYSA-N
Compound name
3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

1404
Patents

148.02728 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.03456 132.9
[M+Na]+ 171.01650 142.8
[M-H]- 147.02000 136.4
[M+NH4]+ 166.06110 151.2
[M+K]+ 186.99044 137.0
[M+H-H2O]+ 131.02454 125.0
[M+HCOO]- 193.02548 155.2
[M+CH3COO]- 207.04113 182.5
[M+Na-2H]- 169.00195 140.8
[M]+ 148.02673 126.3
[M]- 148.02783 126.3
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