CID 72706840

Pf-06447475

Structural Information

Molecular Formula
C17H15N5O
SMILES
C1COCCN1C2=NC=NC3=C2C(=CN3)C4=CC=CC(=C4)C#N
InChI
InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
InChIKey
BHTWDJBVZQBRKP-UHFFFAOYSA-N
Compound name
3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

93
Patents

305.12766 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13494 168.2
[M+Na]+ 328.11688 178.2
[M-H]- 304.12038 169.4
[M+NH4]+ 323.16148 175.9
[M+K]+ 344.09082 169.7
[M+H-H2O]+ 288.12492 149.7
[M+HCOO]- 350.12586 179.1
[M+CH3COO]- 364.14151 175.7
[M+Na-2H]- 326.10233 171.5
[M]+ 305.12711 159.9
[M]- 305.12821 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.