CID 543324

74800-62-7

Structural Information

Molecular Formula
C16H21NO2
SMILES
CCCCCC1COC(OC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
InChIKey
SSXIKUCDZOQOKB-UHFFFAOYSA-N
Compound name
4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

207
Patents

259.15723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.16451 157.9
[M+Na]+ 282.14645 165.6
[M-H]- 258.14995 163.5
[M+NH4]+ 277.19105 170.6
[M+K]+ 298.12039 162.7
[M+H-H2O]+ 242.15449 143.9
[M+HCOO]- 304.15543 173.0
[M+CH3COO]- 318.17108 207.3
[M+Na-2H]- 280.13190 162.2
[M]+ 259.15668 153.2
[M]- 259.15778 153.2
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