CID 3806908

4-(4-methoxyphenyl)-4-oxobutanenitrile

Structural Information

Molecular Formula
C11H11NO2
SMILES
COC1=CC=C(C=C1)C(=O)CCC#N
InChI
InChI=1S/C11H11NO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3H2,1H3
InChIKey
UTVSIESNEORCDC-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-4-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

189.07898 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 141.0
[M+Na]+ 212.068198 150.6
[M-H]- 188.071704 144.3
[M+NH4]+ 207.112803 158.7
[M+K]+ 228.042138 147.9
[M+H-H2O]+ 172.076240 128.6
[M+HCOO]- 234.077181 161.1
[M+CH3COO]- 248.092831 195.7
[M+Na-2H]- 210.053646 145.9
[M]+ 189.07843142 138.3
[M]- 189.07952858 138.3
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