CID 3049805

Brn 0733047

Structural Information

Molecular Formula
C30H23BrClN3O2S
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)CSC3=NC4=C(C=C(C=C4)Br)C(=O)N3C5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H23BrClN3O2S/c31-23-11-16-27-26(17-23)29(37)35(25-14-12-24(32)13-15-25)30(33-27)38-20-28(36)34(18-21-7-3-1-4-8-21)19-22-9-5-2-6-10-22/h1-17H,18-20H2
InChIKey
NMBOCJJSTCNJFJ-UHFFFAOYSA-N
Compound name
N,N-dibenzyl-2-[6-bromo-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.03827 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.04555 217.4
[M+Na]+ 626.02749 226.7
[M+NH4]+ 621.07209 222.0
[M+K]+ 642.00143 220.3
[M-H]- 602.03099 224.8
[M+Na-2H]- 624.01294 226.5
[M]+ 603.03772 220.8
[M]- 603.03882 220.8
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.