CID 14221900

85692-25-7

Structural Information

Molecular Formula
C11H11NO
SMILES
CC1=CC(=CC(=C1)C(=O)CC#N)C
InChI
InChI=1S/C11H11NO/c1-8-5-9(2)7-10(6-8)11(13)3-4-12/h5-7H,3H2,1-2H3
InChIKey
CGJSYGBBRTZOCF-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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

No literature data available for this compound.

Patent stripe

patents stripe