CID 1389598

499101-99-4

Structural Information

Molecular Formula
C23H15ClN2O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H15ClN2O4S/c24-15-6-8-16(9-7-15)26-22(28)17-3-1-2-4-18(17)25-23(26)31-12-19(27)14-5-10-20-21(11-14)30-13-29-20/h1-11H,12-13H2
InChIKey
NKOSOLKFMDHTOI-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(4-chlorophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.0441 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.05138 203.8
[M+Na]+ 473.03332 214.9
[M-H]- 449.03682 214.6
[M+NH4]+ 468.07792 212.4
[M+K]+ 489.00726 210.2
[M+H-H2O]+ 433.04136 195.0
[M+HCOO]- 495.04230 211.7
[M+CH3COO]- 509.05795 213.6
[M+Na-2H]- 471.01877 204.9
[M]+ 450.04355 212.4
[M]- 450.04465 212.4
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.