CID 74044

4-acetylbenzonitrile

Structural Information

Molecular Formula
C9H7NO
SMILES
CC(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
InChIKey
NLPHXWGWBKZSJC-UHFFFAOYSA-N
Compound name
4-acetylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2625
Patents

145.05276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 130.5
[M+Na]+ 168.04198 141.0
[M-H]- 144.04548 134.2
[M+NH4]+ 163.08658 149.9
[M+K]+ 184.01592 138.2
[M+H-H2O]+ 128.05002 118.7
[M+HCOO]- 190.05096 150.9
[M+CH3COO]- 204.06661 188.5
[M+Na-2H]- 166.02743 136.3
[M]+ 145.05221 125.8
[M]- 145.05331 125.8
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