CID 3055163

Brn 0727407

Structural Information

Molecular Formula
C27H26N4O2S
SMILES
CC1=CC(=CC=C1)NC(=S)NC(=O)C(C(C)C)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI
InChI=1S/C27H26N4O2S/c1-17(2)23(25(32)30-27(34)28-20-13-9-10-18(3)16-20)31-24(19-11-5-4-6-12-19)29-22-15-8-7-14-21(22)26(31)33/h4-17,23H,1-3H3,(H2,28,30,32,34)
InChIKey
BFYCJXKNBNAXTG-UHFFFAOYSA-N
Compound name
3-methyl-N-[(3-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.17764 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.18492 212.9
[M+Na]+ 493.16686 217.6
[M-H]- 469.17036 220.1
[M+NH4]+ 488.21146 218.4
[M+K]+ 509.14080 210.5
[M+H-H2O]+ 453.17490 201.8
[M+HCOO]- 515.17584 225.0
[M+CH3COO]- 529.19149 219.3
[M+Na-2H]- 491.15231 212.9
[M]+ 470.17709 214.1
[M]- 470.17819 214.1
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.