CID 519417

2-fluoro-5-nitrobenzonitrile

Structural Information

Molecular Formula
C7H3FN2O2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C#N)F
InChI
InChI=1S/C7H3FN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKey
YLACBMHBZVYOAP-UHFFFAOYSA-N
Compound name
2-fluoro-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

832
Patents

166.01785 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.025126 132.8
[M+Na]+ 189.007068 143.4
[M-H]- 165.010574 135.3
[M+NH4]+ 184.051673 150.6
[M+K]+ 204.981008 137.4
[M+H-H2O]+ 149.015110 124.2
[M+HCOO]- 211.016051 154.2
[M+CH3COO]- 225.031701 185.9
[M+Na-2H]- 186.992516 139.7
[M]+ 166.01730142 125.5
[M]- 166.01839858 125.5
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