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: 101
Patents: 305.12766 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.134936	168.2
[M+Na]+	328.116878	178.2
[M-H]-	304.120384	169.4
[M+NH4]+	323.161483	175.9
[M+K]+	344.090818	169.7
[M+H-H2O]+	288.124920	149.7
[M+HCOO]-	350.125861	179.1
[M+CH3COO]-	364.141511	175.7
[M+Na-2H]-	326.102326	171.5
[M]+	305.12711142	159.9
[M]-	305.12820858	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe