CID 1417450

477329-02-5

Structural Information

Molecular Formula
C23H16ClN3O4S
SMILES
C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H16ClN3O4S/c24-14-5-8-16(9-6-14)27-22(29)17-3-1-2-4-18(17)26-23(27)32-12-21(28)25-15-7-10-19-20(11-15)31-13-30-19/h1-11H,12-13H2,(H,25,28)
InChIKey
SPDDYNVPHOAYQG-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.055 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.06228 206.8
[M+Na]+ 488.04422 217.1
[M-H]- 464.04772 217.6
[M+NH4]+ 483.08882 214.6
[M+K]+ 504.01816 212.3
[M+H-H2O]+ 448.05226 198.0
[M+HCOO]- 510.05320 215.7
[M+CH3COO]- 524.06885 216.1
[M+Na-2H]- 486.02967 209.1
[M]+ 465.05445 215.0
[M]- 465.05555 215.0
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.