CID 11922

2-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1893
Patents

148.02728 Da
Monoisotopic Mass

1.0
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