CID 11970867

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

Structural Information

Molecular Formula
C13H15NO2
SMILES
CCC1COC(OC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C13H15NO2/c1-2-10-8-15-13(16-9-10)12-5-3-11(7-14)4-6-12/h3-6,10,13H,2,8-9H2,1H3
InChIKey
YWSBRIQSYKROHJ-UHFFFAOYSA-N
Compound name
4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

217.11028 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 145.8
[M+Na]+ 240.099498 154.7
[M-H]- 216.103004 151.9
[M+NH4]+ 235.144103 160.0
[M+K]+ 256.073438 152.4
[M+H-H2O]+ 200.107540 132.4
[M+HCOO]- 262.108481 161.8
[M+CH3COO]- 276.124131 199.2
[M+Na-2H]- 238.084946 151.6
[M]+ 217.10973142 140.2
[M]- 217.11082858 140.2
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