CID 11957417

5-[5,6-bis(methyloxy)-1h-benzimidazol-1-yl]-3-{[1-(2-chlorophenyl)ethyl]oxy}-2-thiophenecarboxamide

Structural Information

Molecular Formula
C22H20ClN3O4S
SMILES
C[C@H](C1=CC=CC=C1Cl)OC2=C(SC(=C2)N3C=NC4=CC(=C(C=C43)OC)OC)C(=O)N
InChI
InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1
InChIKey
UHCHLTQBLNUYRT-GFCCVEGCSA-N
Compound name
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

457.0863 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.09358 207.1
[M+Na]+ 480.07552 217.7
[M-H]- 456.07902 217.1
[M+NH4]+ 475.12012 219.1
[M+K]+ 496.04946 212.4
[M+H-H2O]+ 440.08356 199.7
[M+HCOO]- 502.08450 220.2
[M+CH3COO]- 516.10015 217.3
[M+Na-2H]- 478.06097 203.1
[M]+ 457.08575 218.6
[M]- 457.08685 218.6
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