CID 3830397

745043-52-1

Structural Information

Molecular Formula
C23H19BrN2OS
SMILES
CC1=CC(=C(C=C1)C)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H19BrN2OS/c1-15-7-8-16(2)17(13-15)14-28-23-25-21-6-4-3-5-20(21)22(27)26(23)19-11-9-18(24)10-12-19/h3-13H,14H2,1-2H3
InChIKey
KRAWWJQEAZWVJA-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.04016 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.04744 191.2
[M+Na]+ 473.02938 204.6
[M-H]- 449.03288 201.9
[M+NH4]+ 468.07398 203.6
[M+K]+ 489.00332 189.8
[M+H-H2O]+ 433.03742 188.3
[M+HCOO]- 495.03836 204.3
[M+CH3COO]- 509.05401 203.2
[M+Na-2H]- 471.01483 194.8
[M]+ 450.03961 213.8
[M]- 450.04071 213.8
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.