CID 1158656

380452-98-2

Structural Information

Molecular Formula
C23H18ClN3O3S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18ClN3O3S/c1-30-18-12-8-16(9-13-18)25-21(28)14-31-23-26-20-5-3-2-4-19(20)22(29)27(23)17-10-6-15(24)7-11-17/h2-13H,14H2,1H3,(H,25,28)
InChIKey
RXOIYFBVRUYHJB-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.07574 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.083016 203.4
[M+Na]+ 474.064958 212.8
[M-H]- 450.068464 211.5
[M+NH4]+ 469.109563 211.5
[M+K]+ 490.038898 204.8
[M+H-H2O]+ 434.073000 193.0
[M+HCOO]- 496.073941 214.4
[M+CH3COO]- 510.089591 212.2
[M+Na-2H]- 472.050406 206.1
[M]+ 451.07519142 210.4
[M]- 451.07628858 210.4
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.