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 224.1
[M+Na]+ 626.02749 233.8
[M-H]- 602.03099 237.1
[M+NH4]+ 621.07209 230.3
[M+K]+ 642.00143 219.2
[M+H-H2O]+ 586.03553 219.2
[M+HCOO]- 648.03647 232.3
[M+CH3COO]- 662.05212 232.7
[M+Na-2H]- 624.01294 226.7
[M]+ 603.03772 248.1
[M]- 603.03882 248.1
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.