CID 45086187

3-acetyl-4-aminobenzonitrile

Structural Information

Molecular Formula
C9H8N2O
SMILES
CC(=O)C1=C(C=CC(=C1)C#N)N
InChI
InChI=1S/C9H8N2O/c1-6(12)8-4-7(5-10)2-3-9(8)11/h2-4H,11H2,1H3
InChIKey
NWFYRBPLXDMNRN-UHFFFAOYSA-N
Compound name
3-acetyl-4-aminobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

160.06366 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 136.3
[M+Na]+ 183.05288 146.6
[M-H]- 159.05638 139.7
[M+NH4]+ 178.09748 154.8
[M+K]+ 199.02682 143.9
[M+H-H2O]+ 143.06092 124.3
[M+HCOO]- 205.06186 156.9
[M+CH3COO]- 219.07751 193.3
[M+Na-2H]- 181.03833 140.5
[M]+ 160.06311 130.2
[M]- 160.06421 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe