CID 63167

Brn 5652730

Structural Information

Molecular Formula
C27H17IN4O
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)I)C(=O)N2C4=CC=C(C=C4)C5=NC6=CC=CC=C6N5
InChI
InChI=1S/C27H17IN4O/c28-19-12-15-22-21(16-19)27(33)32(26(31-22)18-6-2-1-3-7-18)20-13-10-17(11-14-20)25-29-23-8-4-5-9-24(23)30-25/h1-16H,(H,29,30)
InChIKey
LWKYFHJBKIOKIR-UHFFFAOYSA-N
Compound name
3-[4-(1H-benzimidazol-2-yl)phenyl]-6-iodo-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.04474 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.05202 201.5
[M+Na]+ 563.03396 205.5
[M-H]- 539.03746 202.4
[M+NH4]+ 558.07856 203.4
[M+K]+ 579.00790 200.4
[M+H-H2O]+ 523.04200 184.6
[M+HCOO]- 585.04294 213.0
[M+CH3COO]- 599.05859 205.9
[M+Na-2H]- 561.01941 195.6
[M]+ 540.04419 198.9
[M]- 540.04529 198.9
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.