CID 46886494

Chembl1093220

Structural Information

Molecular Formula
C18H18N2O4
SMILES
CC(=O)C1=CC2=C(C=C1)N=C(N2)C3=C(C(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C18H18N2O4/c1-10(21)11-5-7-13-14(9-11)20-18(19-13)12-6-8-15(22-2)17(24-4)16(12)23-3/h5-9H,1-4H3,(H,19,20)
InChIKey
MOBCYIQHLRMGIF-UHFFFAOYSA-N
Compound name
1-[2-(2,3,4-trimethoxyphenyl)-3H-benzimidazol-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.12665 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13393 175.2
[M+Na]+ 349.11587 185.8
[M-H]- 325.11937 180.4
[M+NH4]+ 344.16047 189.2
[M+K]+ 365.08981 181.6
[M+H-H2O]+ 309.12391 166.7
[M+HCOO]- 371.12485 195.9
[M+CH3COO]- 385.14050 208.4
[M+Na-2H]- 347.10132 177.4
[M]+ 326.12610 182.1
[M]- 326.12720 182.1
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

No patent data available for this compound.