CID 1989031

585551-93-5

Structural Information

Molecular Formula
C25H22ClN3O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC(=C(C=C4)C)Cl
InChI
InChI=1S/C25H22ClN3O3S/c1-3-32-19-12-10-18(11-13-19)29-24(31)20-6-4-5-7-22(20)28-25(29)33-15-23(30)27-17-9-8-16(2)21(26)14-17/h4-14H,3,15H2,1-2H3,(H,27,30)
InChIKey
XDOJGACGHLMITB-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methylphenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.10703 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11431 212.7
[M+Na]+ 502.09625 221.9
[M-H]- 478.09975 220.7
[M+NH4]+ 497.14085 219.8
[M+K]+ 518.07019 213.7
[M+H-H2O]+ 462.10429 201.9
[M+HCOO]- 524.10523 222.9
[M+CH3COO]- 538.12088 220.8
[M+Na-2H]- 500.08170 213.6
[M]+ 479.10648 220.7
[M]- 479.10758 220.7
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.