CID 3049810

Brn 0731558

Structural Information

Molecular Formula
C30H24BrN3O2S
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=CC=C5
InChI
InChI=1S/C30H24BrN3O2S/c31-24-16-17-27-26(18-24)29(36)34(25-14-8-3-9-15-25)30(32-27)37-21-28(35)33(19-22-10-4-1-5-11-22)20-23-12-6-2-7-13-23/h1-18H,19-21H2
InChIKey
GGRYJIAJYVUATJ-UHFFFAOYSA-N
Compound name
N,N-dibenzyl-2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.0773 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.08458 220.5
[M+Na]+ 592.06652 228.5
[M-H]- 568.07002 233.1
[M+NH4]+ 587.11112 226.6
[M+K]+ 608.04046 214.7
[M+H-H2O]+ 552.07456 215.0
[M+HCOO]- 614.07550 232.8
[M+CH3COO]- 628.09115 228.9
[M+Na-2H]- 590.05197 223.8
[M]+ 569.07675 241.5
[M]- 569.07785 241.5
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.