CID 11970632

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

Structural Information

Molecular Formula
C18H25NO2
SMILES
CCCCCCCC1COC(OC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-16-13-20-18(21-14-16)17-10-8-15(12-19)9-11-17/h8-11,16,18H,2-7,13-14H2,1H3
InChIKey
HJTXWRYYUUFEPX-UHFFFAOYSA-N
Compound name
4-(5-heptyl-1,3-dioxan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

287.18854 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.195816 165.9
[M+Na]+ 310.177758 172.8
[M-H]- 286.181264 171.1
[M+NH4]+ 305.222363 177.5
[M+K]+ 326.151698 169.4
[M+H-H2O]+ 270.185800 151.5
[M+HCOO]- 332.186741 180.3
[M+CH3COO]- 346.202391 212.7
[M+Na-2H]- 308.163206 169.2
[M]+ 287.18799142 161.8
[M]- 287.18908858 161.8
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