CID 43518208

3-amino-4-ethoxybenzonitrile

Structural Information

Molecular Formula
C9H10N2O
SMILES
CCOC1=C(C=C(C=C1)C#N)N
InChI
InChI=1S/C9H10N2O/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5H,2,11H2,1H3
InChIKey
DVPQVOPYTZSSMA-UHFFFAOYSA-N
Compound name
3-amino-4-ethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

162.07932 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.08660 134.8
[M+Na]+ 185.06854 145.1
[M-H]- 161.07204 138.1
[M+NH4]+ 180.11314 153.4
[M+K]+ 201.04248 142.5
[M+H-H2O]+ 145.07658 122.7
[M+HCOO]- 207.07752 156.2
[M+CH3COO]- 221.09317 193.3
[M+Na-2H]- 183.05399 140.3
[M]+ 162.07877 130.0
[M]- 162.07987 130.0
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