CID 543680

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

Structural Information

Molecular Formula
C15H19NO2
SMILES
CCCCC1COC(OC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3
InChIKey
ZCZHIMLDHBRGMF-UHFFFAOYSA-N
Compound name
4-(5-butyl-1,3-dioxan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

230
Patents

245.14159 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14887 160.2
[M+Na]+ 268.13081 172.7
[M+NH4]+ 263.17541 165.1
[M+K]+ 284.10475 162.5
[M-H]- 244.13431 159.1
[M+Na-2H]- 266.11626 163.5
[M]+ 245.14104 160.9
[M]- 245.14214 160.9
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