CID 3055180

72045-80-8

Structural Information

Molecular Formula
C30H24N4O2S
SMILES
C1=CC=C(C=C1)CC(C(=O)NC(=S)NC2=CC=CC=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C30H24N4O2S/c35-28(33-30(37)31-23-16-8-3-9-17-23)26(20-21-12-4-1-5-13-21)34-27(22-14-6-2-7-15-22)32-25-19-11-10-18-24(25)29(34)36/h1-19,26H,20H2,(H2,31,33,35,37)
InChIKey
DNDJIRHDESDVCV-UHFFFAOYSA-N
Compound name
2-(4-oxo-2-phenylquinazolin-3-yl)-3-phenyl-N-(phenylcarbamothioyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.162 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.169276 218.6
[M+Na]+ 527.151218 222.6
[M-H]- 503.154724 228.0
[M+NH4]+ 522.195823 221.6
[M+K]+ 543.125158 214.0
[M+H-H2O]+ 487.159260 205.9
[M+HCOO]- 549.160201 231.8
[M+CH3COO]- 563.175851 224.2
[M+Na-2H]- 525.136666 221.6
[M]+ 504.16145142 217.9
[M]- 504.16254858 217.9
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.