CID 71543359

Chembl3827088

Structural Information

Molecular Formula
C24H21FN4OS
SMILES
C1CN(CC2=C1N=CN=C2CC3=CC=C(C=C3)F)C(=O)CCC4=NC5=CC=CC=C5S4
InChI
InChI=1S/C24H21FN4OS/c25-17-7-5-16(6-8-17)13-21-18-14-29(12-11-19(18)26-15-27-21)24(30)10-9-23-28-20-3-1-2-4-22(20)31-23/h1-8,15H,9-14H2
InChIKey
JGNVAVQZDSOAGO-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

432.142 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14928 202.3
[M+Na]+ 455.13122 211.6
[M-H]- 431.13472 207.2
[M+NH4]+ 450.17582 210.6
[M+K]+ 471.10516 202.5
[M+H-H2O]+ 415.13926 190.2
[M+HCOO]- 477.14020 211.7
[M+CH3COO]- 491.15585 209.9
[M+Na-2H]- 453.11667 202.4
[M]+ 432.14145 204.0
[M]- 432.14255 204.0
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