CID 9886249

1-(6-cyano-3-pyridylcarbonyl)-5',8'-difluorospiro[piperidine-4,2'(1'h)-quinazoline]-4'-amine

Structural Information

Molecular Formula
C19H16F2N6O
SMILES
C1CN(CCC12NC3=C(C=CC(=C3C(=N2)N)F)F)C(=O)C4=CN=C(C=C4)C#N
InChI
InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
InChIKey
GIZYIOOBBUHOBS-UHFFFAOYSA-N
Compound name
5-(4-amino-5,8-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

8
Patents

382.13538 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14266 188.7
[M+Na]+ 405.12460 198.4
[M-H]- 381.12810 186.1
[M+NH4]+ 400.16920 195.1
[M+K]+ 421.09854 187.8
[M+H-H2O]+ 365.13264 169.1
[M+HCOO]- 427.13358 194.4
[M+CH3COO]- 441.14923 193.4
[M+Na-2H]- 403.11005 189.8
[M]+ 382.13483 174.7
[M]- 382.13593 174.7
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