CID 3055183

Brn 0732516

Structural Information

Molecular Formula
C31H26N4O2S
SMILES
CC1=CC=C(C=C1)NC(=S)NC(=O)C(CC2=CC=CC=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C31H26N4O2S/c1-21-16-18-24(19-17-21)32-31(38)34-29(36)27(20-22-10-4-2-5-11-22)35-28(23-12-6-3-7-13-23)33-26-15-9-8-14-25(26)30(35)37/h2-19,27H,20H2,1H3,(H2,32,34,36,38)
InChIKey
BHQWTMNDGMPIOP-UHFFFAOYSA-N
Compound name
N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1777 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.18498 224.0
[M+Na]+ 541.16692 228.3
[M-H]- 517.17042 233.5
[M+NH4]+ 536.21152 226.7
[M+K]+ 557.14086 219.6
[M+H-H2O]+ 501.17496 211.2
[M+HCOO]- 563.17590 236.7
[M+CH3COO]- 577.19155 229.4
[M+Na-2H]- 539.15237 225.7
[M]+ 518.17715 224.0
[M]- 518.17825 224.0
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.