CID 4585415

618432-19-2

Structural Information

Molecular Formula
C23H17BrN2O3S
SMILES
COC1=CC=CC(=C1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H17BrN2O3S/c1-29-18-6-4-5-15(13-18)21(27)14-30-23-25-20-8-3-2-7-19(20)22(28)26(23)17-11-9-16(24)10-12-17/h2-13H,14H2,1H3
InChIKey
JAEMWEJJVFLKLS-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.01434 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.02162 195.4
[M+Na]+ 503.00356 207.1
[M-H]- 479.00706 205.8
[M+NH4]+ 498.04816 205.9
[M+K]+ 518.97750 193.8
[M+H-H2O]+ 463.01160 192.2
[M+HCOO]- 525.01254 208.1
[M+CH3COO]- 539.02819 206.6
[M+Na-2H]- 500.98901 199.2
[M]+ 480.01379 218.9
[M]- 480.01489 218.9
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.