CID 23647311

2-({2-[(3r)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4h)-yl}methyl)benzonitrile

Structural Information

Molecular Formula
C21H21N5O
SMILES
C1C[C@H](CN(C1)C2=NC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4C#N)N
InChI
InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
InChIKey
OYNURZXTLNNKAP-QGZVFWFLSA-N
Compound name
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

359.17462 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 189.1
[M+Na]+ 382.16384 198.0
[M-H]- 358.16734 191.7
[M+NH4]+ 377.20844 195.9
[M+K]+ 398.13778 187.9
[M+H-H2O]+ 342.17188 170.5
[M+HCOO]- 404.17282 200.6
[M+CH3COO]- 418.18847 195.3
[M+Na-2H]- 380.14929 190.8
[M]+ 359.17407 179.2
[M]- 359.17517 179.2
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

patents stripe