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

53
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

literature stripe

Patent stripe

patents stripe