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]+ 161.070936 136.3
[M+Na]+ 183.052878 146.6
[M-H]- 159.056384 139.7
[M+NH4]+ 178.097483 154.8
[M+K]+ 199.026818 143.9
[M+H-H2O]+ 143.060920 124.3
[M+HCOO]- 205.061861 156.9
[M+CH3COO]- 219.077511 193.3
[M+Na-2H]- 181.038326 140.5
[M]+ 160.06311142 130.2
[M]- 160.06420858 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