CID 3087972

(+-)-4-(1-(4h-1,3-benzodioxin-8-yl)ethyl)-1h-imidazole

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC(C1=CC=CC2=C1OCOC2)C3=CN=CN3
InChI
InChI=1S/C13H14N2O2/c1-9(12-5-14-7-15-12)11-4-2-3-10-6-16-8-17-13(10)11/h2-5,7,9H,6,8H2,1H3,(H,14,15)
InChIKey
LFGWVOWFCKDMGR-UHFFFAOYSA-N
Compound name
5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

230.10553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 150.6
[M+Na]+ 253.094748 157.3
[M-H]- 229.098254 155.0
[M+NH4]+ 248.139353 164.8
[M+K]+ 269.068688 155.8
[M+H-H2O]+ 213.102790 142.6
[M+HCOO]- 275.103731 166.4
[M+CH3COO]- 289.119381 162.1
[M+Na-2H]- 251.080196 156.2
[M]+ 230.10498142 149.0
[M]- 230.10607858 149.0
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