CID 23654073

3-[(5-benzoyl-1h-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one

Structural Information

Molecular Formula
C24H16N2O3S
SMILES
C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)SCC4=CC5=CC=CC=C5OC4=O
InChI
InChI=1S/C24H16N2O3S/c27-22(15-6-2-1-3-7-15)17-10-11-19-20(13-17)26-24(25-19)30-14-18-12-16-8-4-5-9-21(16)29-23(18)28/h1-13H,14H2,(H,25,26)
InChIKey
WDKGWYDRSQAGIY-UHFFFAOYSA-N
Compound name
3-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.08817 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09545 196.4
[M+Na]+ 435.07739 207.2
[M-H]- 411.08089 205.7
[M+NH4]+ 430.12199 206.2
[M+K]+ 451.05133 200.2
[M+H-H2O]+ 395.08543 187.2
[M+HCOO]- 457.08637 210.5
[M+CH3COO]- 471.10202 206.3
[M+Na-2H]- 433.06284 199.3
[M]+ 412.08762 201.7
[M]- 412.08872 201.7
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.