CID 2758800

3-(4-ethylphenyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C11H11NO
SMILES
CCC1=CC=C(C=C1)C(=O)CC#N
InChI
InChI=1S/C11H11NO/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-6H,2,7H2,1H3
InChIKey
WIHQQWBHEUCYCJ-UHFFFAOYSA-N
Compound name
3-(4-ethylphenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

173.08406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.091336 138.6
[M+Na]+ 196.073278 148.3
[M-H]- 172.076784 141.9
[M+NH4]+ 191.117883 157.0
[M+K]+ 212.047218 145.1
[M+H-H2O]+ 156.081320 126.4
[M+HCOO]- 218.082261 158.4
[M+CH3COO]- 232.097911 193.9
[M+Na-2H]- 194.058726 143.5
[M]+ 173.08351142 134.6
[M]- 173.08460858 134.6
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