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

8
Patents

230.10553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 150.6
[M+Na]+ 253.09475 157.3
[M-H]- 229.09825 155.0
[M+NH4]+ 248.13935 164.8
[M+K]+ 269.06869 155.8
[M+H-H2O]+ 213.10279 142.6
[M+HCOO]- 275.10373 166.4
[M+CH3COO]- 289.11938 162.1
[M+Na-2H]- 251.08020 156.2
[M]+ 230.10498 149.0
[M]- 230.10608 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