CID 3963925

2-{[(2,3,4,5,6-pentamethylphenyl)methyl]sulfanyl}-3-phenyl-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula
C26H26N2OS
SMILES
CC1=C(C(=C(C(=C1C)C)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4)C)C
InChI
InChI=1S/C26H26N2OS/c1-16-17(2)19(4)23(20(5)18(16)3)15-30-26-27-24-14-10-9-13-22(24)25(29)28(26)21-11-7-6-8-12-21/h6-14H,15H2,1-5H3
InChIKey
KOENTVXYAHZHLM-UHFFFAOYSA-N
Compound name
2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17657 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18385 203.8
[M+Na]+ 437.16579 215.2
[M-H]- 413.16929 212.5
[M+NH4]+ 432.21039 213.9
[M+K]+ 453.13973 206.4
[M+H-H2O]+ 397.17383 192.8
[M+HCOO]- 459.17477 217.5
[M+CH3COO]- 473.19042 213.4
[M+Na-2H]- 435.15124 202.5
[M]+ 414.17602 209.7
[M]- 414.17712 209.7
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.