CID 3087969

1h-imidazole, 4-(4h-1,3-benzodioxin-8-ylmethyl)-, monohydrochloride

Structural Information

Molecular Formula
C12H12N2O2
SMILES
C1C2=C(C(=CC=C2)CC3=CN=CN3)OCO1
InChI
InChI=1S/C12H12N2O2/c1-2-9(4-11-5-13-7-14-11)12-10(3-1)6-15-8-16-12/h1-3,5,7H,4,6,8H2,(H,13,14)
InChIKey
VXAWDFOVROWERJ-UHFFFAOYSA-N
Compound name
5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

216.08987 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 145.2
[M+Na]+ 239.07909 152.7
[M-H]- 215.08259 149.7
[M+NH4]+ 234.12369 160.1
[M+K]+ 255.05303 150.9
[M+H-H2O]+ 199.08713 137.2
[M+HCOO]- 261.08807 162.4
[M+CH3COO]- 275.10372 157.2
[M+Na-2H]- 237.06454 152.5
[M]+ 216.08932 143.9
[M]- 216.09042 143.9
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