CID 11502243

Prx-08066

Structural Information

Molecular Formula
C19H17ClFN5S
SMILES
C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N
InChI
InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
InChIKey
IENZFHBNCRQMNP-UHFFFAOYSA-N
Compound name
5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

277
Patents

401.0877 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09498 188.0
[M+Na]+ 424.07692 202.1
[M+NH4]+ 419.12152 192.6
[M+K]+ 440.05086 189.7
[M-H]- 400.08042 185.0
[M+Na-2H]- 422.06237 192.7
[M]+ 401.08715 189.1
[M]- 401.08825 189.1
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