CID 141854

2-(4-nitrophenoxy)acetonitrile

Structural Information

Molecular Formula
C8H6N2O3
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC#N
InChI
InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2
InChIKey
HFRYXZNUOFIXGS-UHFFFAOYSA-N
Compound name
2-(4-nitrophenoxy)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

178.03784 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04512 139.4
[M+Na]+ 201.02706 148.8
[M-H]- 177.03056 142.7
[M+NH4]+ 196.07166 156.6
[M+K]+ 217.00100 143.2
[M+H-H2O]+ 161.03510 131.1
[M+HCOO]- 223.03604 161.6
[M+CH3COO]- 237.05169 187.1
[M+Na-2H]- 199.01251 147.0
[M]+ 178.03729 134.4
[M]- 178.03839 134.4
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