CID 11457956

2-benzoylbutanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

173.08406 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09134 140.5
[M+Na]+ 196.07328 149.2
[M-H]- 172.07678 143.5
[M+NH4]+ 191.11788 158.5
[M+K]+ 212.04722 146.2
[M+H-H2O]+ 156.08132 128.1
[M+HCOO]- 218.08226 159.4
[M+CH3COO]- 232.09791 193.7
[M+Na-2H]- 194.05873 144.7
[M]+ 173.08351 135.5
[M]- 173.08461 135.5
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