CID 63491

Brn 0727676

Structural Information

Molecular Formula
C29H21ClN4O
SMILES
C1=CC=C(C=C1)CC(C2=NC3=C(N2)C=C(C=C3)Cl)N4C(=NC5=CC=CC=C5C4=O)C6=CC=CC=C6
InChI
InChI=1S/C29H21ClN4O/c30-21-15-16-24-25(18-21)32-27(31-24)26(17-19-9-3-1-4-10-19)34-28(20-11-5-2-6-12-20)33-23-14-8-7-13-22(23)29(34)35/h1-16,18,26H,17H2,(H,31,32)
InChIKey
JLVFVKSIRYEOKY-UHFFFAOYSA-N
Compound name
3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylethyl]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.14038 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.14766 215.9
[M+Na]+ 499.12960 225.6
[M-H]- 475.13310 223.7
[M+NH4]+ 494.17420 220.8
[M+K]+ 515.10354 214.0
[M+H-H2O]+ 459.13764 201.5
[M+HCOO]- 521.13858 225.9
[M+CH3COO]- 535.15423 222.7
[M+Na-2H]- 497.11505 218.0
[M]+ 476.13983 218.1
[M]- 476.14093 218.1
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

No patent data available for this compound.