CID 5765814

Schembl6721437

Structural Information

Molecular Formula
C22H15N3O3
SMILES
COC(=O)C1=CC=CC=C1C2=CC=C(O2)/C=C(\C#N)/C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C22H15N3O3/c1-27-22(26)17-7-3-2-6-16(17)20-11-10-15(28-20)12-14(13-23)21-24-18-8-4-5-9-19(18)25-21/h2-12H,1H3,(H,24,25)/b14-12+
InChIKey
AOUOPURYOVHXNO-WYMLVPIESA-N
Compound name
methyl 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

369.11133 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11861 193.1
[M+Na]+ 392.10055 203.8
[M-H]- 368.10405 198.2
[M+NH4]+ 387.14515 202.7
[M+K]+ 408.07449 195.4
[M+H-H2O]+ 352.10859 176.8
[M+HCOO]- 414.10953 208.5
[M+CH3COO]- 428.12518 201.2
[M+Na-2H]- 390.08600 191.8
[M]+ 369.11078 190.2
[M]- 369.11188 190.2
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