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

258
Patents

245.14159 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.148866 153.8
[M+Na]+ 268.130808 162.0
[M-H]- 244.134314 159.7
[M+NH4]+ 263.175413 167.1
[M+K]+ 284.104748 159.3
[M+H-H2O]+ 228.138850 140.1
[M+HCOO]- 290.139791 169.2
[M+CH3COO]- 304.155441 204.6
[M+Na-2H]- 266.116256 158.7
[M]+ 245.14104142 148.9
[M]- 245.14213858 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