CID 13851484

3-propanoylbenzonitrile

Structural Information

Molecular Formula
C10H9NO
SMILES
CCC(=O)C1=CC=CC(=C1)C#N
InChI
InChI=1S/C10H9NO/c1-2-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3
InChIKey
RQNDMQXNIOALFA-UHFFFAOYSA-N
Compound name
3-propanoylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

159.06842 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 134.8
[M+Na]+ 182.05764 147.2
[M+NH4]+ 177.10224 140.0
[M+K]+ 198.03158 137.7
[M-H]- 158.06114 129.7
[M+Na-2H]- 180.04309 139.3
[M]+ 159.06787 134.3
[M]- 159.06897 134.3
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