CID 1418407

438593-45-4

Structural Information

Molecular Formula
C24H19N3O4S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C24H19N3O4S/c1-15-6-9-17(10-7-15)27-23(29)18-4-2-3-5-19(18)26-24(27)32-13-22(28)25-16-8-11-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,25,28)
InChIKey
PUJRJXMARVFHOF-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.10962 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.11690 204.7
[M+Na]+ 468.09884 213.9
[M-H]- 444.10234 215.4
[M+NH4]+ 463.14344 212.2
[M+K]+ 484.07278 209.7
[M+H-H2O]+ 428.10688 195.2
[M+HCOO]- 490.10782 217.8
[M+CH3COO]- 504.12347 213.9
[M+Na-2H]- 466.08429 206.9
[M]+ 445.10907 210.7
[M]- 445.11017 210.7
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.