CID 11147865

136295-53-9

Structural Information

Molecular Formula
C10H9NO
SMILES
C1=CC(=CC=C1CCC=O)C#N
InChI
InChI=1S/C10H9NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-7H,1-2H2
InChIKey
YOVRYTDTOZKFJP-UHFFFAOYSA-N
Compound name
4-(3-oxopropyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

159.06842 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 133.2
[M+Na]+ 182.05764 143.6
[M-H]- 158.06114 136.7
[M+NH4]+ 177.10224 152.2
[M+K]+ 198.03158 140.2
[M+H-H2O]+ 142.06568 121.2
[M+HCOO]- 204.06662 154.3
[M+CH3COO]- 218.08227 190.5
[M+Na-2H]- 180.04309 139.8
[M]+ 159.06787 129.5
[M]- 159.06897 129.5
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