CID 20387502

884504-20-5

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 137.8
[M+Na]+ 196.07328 148.3
[M-H]- 172.07678 141.5
[M+NH4]+ 191.11788 156.5
[M+K]+ 212.04722 145.2
[M+H-H2O]+ 156.08132 125.9
[M+HCOO]- 218.08226 157.6
[M+CH3COO]- 232.09791 194.9
[M+Na-2H]- 194.05873 142.1
[M]+ 173.08351 134.1
[M]- 173.08461 134.1
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