CID 96920

4-amino-beta-oxobenzenepropanenitrile

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CC(=CC=C1C(=O)CC#N)N
InChI
InChI=1S/C9H8N2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5,11H2
InChIKey
BEWGVKVWWKCFHO-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

50
Patents

160.06366 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 136.7
[M+Na]+ 183.05288 146.2
[M-H]- 159.05638 139.7
[M+NH4]+ 178.09748 154.8
[M+K]+ 199.02682 143.3
[M+H-H2O]+ 143.06092 124.4
[M+HCOO]- 205.06186 157.3
[M+CH3COO]- 219.07751 192.2
[M+Na-2H]- 181.03833 141.5
[M]+ 160.06311 130.3
[M]- 160.06421 130.3
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