CID 3049804

Brn 0732980

Structural Information

Molecular Formula
C31H26BrN3O2S
SMILES
CC1=CC=CC=C1N2C(=O)C3=C(C=CC(=C3)Br)N=C2SCC(=O)N(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C31H26BrN3O2S/c1-22-10-8-9-15-28(22)35-30(37)26-18-25(32)16-17-27(26)33-31(35)38-21-29(36)34(19-23-11-4-2-5-12-23)20-24-13-6-3-7-14-24/h2-18H,19-21H2,1H3
InChIKey
PBVSLQKHPSPIMK-UHFFFAOYSA-N
Compound name
N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.0929 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.10018 225.3
[M+Na]+ 606.08212 233.6
[M-H]- 582.08562 238.2
[M+NH4]+ 601.12672 231.1
[M+K]+ 622.05606 219.8
[M+H-H2O]+ 566.09016 219.7
[M+HCOO]- 628.09110 237.3
[M+CH3COO]- 642.10675 233.6
[M+Na-2H]- 604.06757 227.5
[M]+ 583.09235 247.1
[M]- 583.09345 247.1
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.