CID 138697188

Rbn-3143

Structural Information

Molecular Formula
C22H28FN3O4S
SMILES
CC(=O)N1CCC(CC1)COC2=CC3=C(C(=C2)F)C(=O)NC(=N3)CSC4CCOCC4
InChI
InChI=1S/C22H28FN3O4S/c1-14(27)26-6-2-15(3-7-26)12-30-16-10-18(23)21-19(11-16)24-20(25-22(21)28)13-31-17-4-8-29-9-5-17/h10-11,15,17H,2-9,12-13H2,1H3,(H,24,25,28)
InChIKey
LLXIEISWIFSUBQ-UHFFFAOYSA-N
Compound name
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

449.17847 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.18575 205.8
[M+Na]+ 472.16769 209.5
[M-H]- 448.17119 208.3
[M+NH4]+ 467.21229 209.4
[M+K]+ 488.14163 204.1
[M+H-H2O]+ 432.17573 193.8
[M+HCOO]- 494.17667 207.8
[M+CH3COO]- 508.19232 210.7
[M+Na-2H]- 470.15314 202.4
[M]+ 449.17792 202.3
[M]- 449.17902 202.3
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

patents stripe