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

11
Patents

216.08987 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 145.2
[M+Na]+ 239.079088 152.7
[M-H]- 215.082594 149.7
[M+NH4]+ 234.123693 160.1
[M+K]+ 255.053028 150.9
[M+H-H2O]+ 199.087130 137.2
[M+HCOO]- 261.088071 162.4
[M+CH3COO]- 275.103721 157.2
[M+Na-2H]- 237.064536 152.5
[M]+ 216.08932142 143.9
[M]- 216.09041858 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