CID 204016

15589-24-9

Structural Information

Molecular Formula
C22H25ClN3OS
SMILES
C[N+]1(CCCCC1)CCSC2=NC3=C(C=C(C=C3)Cl)C(=O)N2C4=CC=CC=C4
InChI
InChI=1S/C22H25ClN3OS/c1-26(12-6-3-7-13-26)14-15-28-22-24-20-11-10-17(23)16-19(20)21(27)25(22)18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3/q+1
InChIKey
MZBRKHNUJDHSAQ-UHFFFAOYSA-N
Compound name
6-chloro-2-[2-(1-methylpiperidin-1-ium-1-yl)ethylsulfanyl]-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1407 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14798 195.5
[M+Na]+ 437.12992 203.1
[M-H]- 413.13342 200.9
[M+NH4]+ 432.17452 205.6
[M+K]+ 453.10386 189.1
[M+H-H2O]+ 397.13796 186.8
[M+HCOO]- 459.13890 200.2
[M+CH3COO]- 473.15455 214.4
[M+Na-2H]- 435.11537 199.4
[M]+ 414.14015 195.4
[M]- 414.14125 195.4
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.