CID 97763

3-oxo-2-phenylpentanenitrile

Structural Information

Molecular Formula
C11H11NO
SMILES
CCC(=O)C(C#N)C1=CC=CC=C1
InChI
InChI=1S/C11H11NO/c1-2-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey
CDTCQMCSOFAGDD-UHFFFAOYSA-N
Compound name
3-oxo-2-phenylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

173.08406 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09134 140.1
[M+Na]+ 196.07328 151.7
[M+NH4]+ 191.11788 145.0
[M+K]+ 212.04722 142.4
[M-H]- 172.07678 134.7
[M+Na-2H]- 194.05873 144.1
[M]+ 173.08351 139.3
[M]- 173.08461 139.3
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