CID 89915073

Pfe-360

Structural Information

Molecular Formula
C16H16N6O
SMILES
CN1C=C(C=C1C#N)C2=CNC3=C2C(=NC=N3)N4CCOCC4
InChI
InChI=1S/C16H16N6O/c1-21-9-11(6-12(21)7-17)13-8-18-15-14(13)16(20-10-19-15)22-2-4-23-5-3-22/h6,8-10H,2-5H2,1H3,(H,18,19,20)
InChIKey
IYQTYHISVSPMSU-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

59
Patents

308.13855 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14583 166.2
[M+Na]+ 331.12777 176.8
[M-H]- 307.13127 166.9
[M+NH4]+ 326.17237 174.5
[M+K]+ 347.10171 169.4
[M+H-H2O]+ 291.13581 147.9
[M+HCOO]- 353.13675 176.9
[M+CH3COO]- 367.15240 174.1
[M+Na-2H]- 329.11322 166.4
[M]+ 308.13800 159.4
[M]- 308.13910 159.4
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