CID 393989

2-[(3,4-dimethoxyphenyl)methyl]-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C16H16N2O2
SMILES
COC1=C(C=C(C=C1)CC2=NC3=CC=CC=C3N2)OC
InChI
InChI=1S/C16H16N2O2/c1-19-14-8-7-11(9-15(14)20-2)10-16-17-12-5-3-4-6-13(12)18-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
SRWWUKJFRDQIDV-UHFFFAOYSA-N
Compound name
2-[(3,4-dimethoxyphenyl)methyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

1
Patents

268.1212 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.128476 160.7
[M+Na]+ 291.110418 171.0
[M-H]- 267.113924 165.3
[M+NH4]+ 286.155023 176.9
[M+K]+ 307.084358 165.8
[M+H-H2O]+ 251.118460 152.2
[M+HCOO]- 313.119401 182.7
[M+CH3COO]- 327.135051 173.1
[M+Na-2H]- 289.095866 166.4
[M]+ 268.12065142 164.6
[M]- 268.12174858 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe