CID 20387502

3,4-dimethylbenzoylacetonitrile

Structural Information

Molecular Formula
C11H11NO
SMILES
CC1=C(C=C(C=C1)C(=O)CC#N)C
InChI
InChI=1S/C11H11NO/c1-8-3-4-10(7-9(8)2)11(13)5-6-12/h3-4,7H,5H2,1-2H3
InChIKey
FFWSHSVDWFTXCI-UHFFFAOYSA-N
Compound name
3-(3,4-dimethylphenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

173.08406 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09134 137.5
[M+Na]+ 196.07328 150.1
[M+NH4]+ 191.11788 142.6
[M+K]+ 212.04722 140.7
[M-H]- 172.07678 132.4
[M+Na-2H]- 194.05873 141.7
[M]+ 173.08351 137.1
[M]- 173.08461 137.1
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