CID 1318939

3-(3-(4-m-chlorophenyl-1-piperazinyl)propyl)-2-thio-4-oxo(1h,3h)quinazoline maleate

Structural Information

Molecular Formula
C21H23ClN4OS
SMILES
C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3NC2=S)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H23ClN4OS/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)
InChIKey
RWOQYEIGYXDWHP-UHFFFAOYSA-N
Compound name
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.1281 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13538 196.7
[M+Na]+ 437.11732 205.4
[M-H]- 413.12082 199.7
[M+NH4]+ 432.16192 203.3
[M+K]+ 453.09126 194.9
[M+H-H2O]+ 397.12536 185.6
[M+HCOO]- 459.12630 199.6
[M+CH3COO]- 473.14195 203.5
[M+Na-2H]- 435.10277 196.6
[M]+ 414.12755 196.3
[M]- 414.12865 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.