CID 11970631

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

Structural Information

Molecular Formula
C17H23NO2
SMILES
CCCCCCC1COC(OC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C17H23NO2/c1-2-3-4-5-6-15-12-19-17(20-13-15)16-9-7-14(11-18)8-10-16/h7-10,15,17H,2-6,12-13H2,1H3
InChIKey
OGCKMDSDEJZJIZ-UHFFFAOYSA-N
Compound name
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

273.17288 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.180156 161.9
[M+Na]+ 296.162098 169.2
[M-H]- 272.165604 167.3
[M+NH4]+ 291.206703 174.0
[M+K]+ 312.136038 166.1
[M+H-H2O]+ 256.170140 147.7
[M+HCOO]- 318.171081 176.7
[M+CH3COO]- 332.186731 210.0
[M+Na-2H]- 294.147546 165.7
[M]+ 273.17233142 157.5
[M]- 273.17342858 157.5
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