CID 173265

4-(5-propyl-1,3-dioxan-2-yl)benzonitrile

Structural Information

Molecular Formula
C14H17NO2
SMILES
CCCC1COC(OC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H17NO2/c1-2-3-12-9-16-14(17-10-12)13-6-4-11(8-15)5-7-13/h4-7,12,14H,2-3,9-10H2,1H3
InChIKey
GQPFCPRCGONDNN-UHFFFAOYSA-N
Compound name
4-(5-propyl-1,3-dioxan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

263
Patents

231.12593 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 156.1
[M+Na]+ 254.11515 168.8
[M+NH4]+ 249.15975 161.1
[M+K]+ 270.08909 158.8
[M-H]- 230.11865 155.0
[M+Na-2H]- 252.10060 159.6
[M]+ 231.12538 156.9
[M]- 231.12648 156.9
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