CID 44275433

Chembl278095

Structural Information

Molecular Formula
C21H20N4O3
SMILES
C1CN(CCC1C2=NC(=NC3=CC=CC=C32)N)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C21H20N4O3/c22-21-23-16-4-2-1-3-15(16)19(24-21)13-7-9-25(10-8-13)20(26)14-5-6-17-18(11-14)28-12-27-17/h1-6,11,13H,7-10,12H2,(H2,22,23,24)
InChIKey
NIUCAQWDGCPGLI-UHFFFAOYSA-N
Compound name
[4-(2-aminoquinazolin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

376.15353 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16081 189.0
[M+Na]+ 399.14275 195.1
[M-H]- 375.14625 196.7
[M+NH4]+ 394.18735 196.4
[M+K]+ 415.11669 191.3
[M+H-H2O]+ 359.15079 177.5
[M+HCOO]- 421.15173 200.7
[M+CH3COO]- 435.16738 197.1
[M+Na-2H]- 397.12820 190.6
[M]+ 376.15298 185.8
[M]- 376.15408 185.8
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.