CID 204014

15589-21-6

Structural Information

Molecular Formula
C22H26N3OS
SMILES
C[N+]1(CCCCC1)CCSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4
InChI
InChI=1S/C22H26N3OS/c1-25(14-8-3-9-15-25)16-17-27-22-23-20-13-7-6-12-19(20)21(26)24(22)18-10-4-2-5-11-18/h2,4-7,10-13H,3,8-9,14-17H2,1H3/q+1
InChIKey
MGFRNHBLKCOGDS-UHFFFAOYSA-N
Compound name
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

380.17966 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18694 190.6
[M+Na]+ 403.16888 197.0
[M-H]- 379.17238 196.0
[M+NH4]+ 398.21348 201.0
[M+K]+ 419.14282 183.9
[M+H-H2O]+ 363.17692 181.3
[M+HCOO]- 425.17786 200.0
[M+CH3COO]- 439.19351 209.8
[M+Na-2H]- 401.15433 195.6
[M]+ 380.17911 187.9
[M]- 380.18021 187.9
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.