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]+ 377.160806 189.0
[M+Na]+ 399.142748 195.1
[M-H]- 375.146254 196.7
[M+NH4]+ 394.187353 196.4
[M+K]+ 415.116688 191.3
[M+H-H2O]+ 359.150790 177.5
[M+HCOO]- 421.151731 200.7
[M+CH3COO]- 435.167381 197.1
[M+Na-2H]- 397.128196 190.6
[M]+ 376.15298142 185.8
[M]- 376.15407858 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.