CID 3863749

(2-formylphenoxy)acetonitrile

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC=C(C(=C1)C=O)OCC#N
InChI
InChI=1S/C9H7NO2/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7H,6H2
InChIKey
YHZIVCGNCKDLCF-UHFFFAOYSA-N
Compound name
2-(2-formylphenoxy)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

161.04768 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 131.6
[M+Na]+ 184.036898 142.3
[M-H]- 160.040404 135.2
[M+NH4]+ 179.081503 150.4
[M+K]+ 200.010838 139.6
[M+H-H2O]+ 144.044940 119.5
[M+HCOO]- 206.045881 153.2
[M+CH3COO]- 220.061531 189.5
[M+Na-2H]- 182.022346 138.7
[M]+ 161.04713142 128.8
[M]- 161.04822858 128.8
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