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

231
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 153.8
[M+Na]+ 268.13081 162.0
[M-H]- 244.13431 159.7
[M+NH4]+ 263.17541 167.1
[M+K]+ 284.10475 159.3
[M+H-H2O]+ 228.13885 140.1
[M+HCOO]- 290.13979 169.2
[M+CH3COO]- 304.15544 204.6
[M+Na-2H]- 266.11626 158.7
[M]+ 245.14104 148.9
[M]- 245.14214 148.9
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