CID 1978787

477329-40-1

Structural Information

Molecular Formula
C28H20ClN3O3S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H20ClN3O3S/c29-19-10-14-21(15-11-19)32-27(34)24-8-4-5-9-25(24)31-28(32)36-18-26(33)30-20-12-16-23(17-13-20)35-22-6-2-1-3-7-22/h1-17H,18H2,(H,30,33)
InChIKey
CFSGXHKVEWDVCT-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0914 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.09868 219.7
[M+Na]+ 536.08062 227.9
[M-H]- 512.08412 230.0
[M+NH4]+ 531.12522 224.3
[M+K]+ 552.05456 219.0
[M+H-H2O]+ 496.08866 207.3
[M+HCOO]- 558.08960 230.0
[M+CH3COO]- 572.10525 226.8
[M+Na-2H]- 534.06607 222.4
[M]+ 513.09085 225.4
[M]- 513.09195 225.4
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.