CID 3087977

4-(1-(2,2-dimethyl-4h-1,3-benzodioxin-8-yl)pentyl)-1h-imidazole

Structural Information

Molecular Formula
C18H24N2O2
SMILES
CCCCC(C1=CC=CC2=C1OC(OC2)(C)C)C3=CN=CN3
InChI
InChI=1S/C18H24N2O2/c1-4-5-8-14(16-10-19-12-20-16)15-9-6-7-13-11-21-18(2,3)22-17(13)15/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,19,20)
InChIKey
VDGBIIWNEFMNFG-UHFFFAOYSA-N
Compound name
5-[1-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)pentyl]-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

300.18378 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.19106 173.8
[M+Na]+ 323.17300 180.3
[M-H]- 299.17650 178.0
[M+NH4]+ 318.21760 187.5
[M+K]+ 339.14694 177.8
[M+H-H2O]+ 283.18104 165.4
[M+HCOO]- 345.18198 187.8
[M+CH3COO]- 359.19763 183.8
[M+Na-2H]- 321.15845 176.9
[M]+ 300.18323 174.6
[M]- 300.18433 174.6
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