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]+ 452.08302 203.4
[M+Na]+ 474.06496 212.8
[M-H]- 450.06846 211.5
[M+NH4]+ 469.10956 211.5
[M+K]+ 490.03890 204.8
[M+H-H2O]+ 434.07300 193.0
[M+HCOO]- 496.07394 214.4
[M+CH3COO]- 510.08959 212.2
[M+Na-2H]- 472.05041 206.1
[M]+ 451.07519 210.4
[M]- 451.07629 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.