CID 3078663

122113-22-8

Structural Information

Molecular Formula
C13H15N5O
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCC(CC3)C#N
InChI
InChI=1S/C13H15N5O/c1-17-11(19)6-10-8-15-13(16-12(10)17)18-4-2-9(7-14)3-5-18/h8-9H,2-6H2,1H3
InChIKey
PTXWNASQGKMHCB-UHFFFAOYSA-N
Compound name
1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.12766 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.13494 155.4
[M+Na]+ 280.11688 165.0
[M-H]- 256.12038 155.3
[M+NH4]+ 275.16148 167.5
[M+K]+ 296.09082 158.7
[M+H-H2O]+ 240.12492 138.5
[M+HCOO]- 302.12586 166.5
[M+CH3COO]- 316.14151 164.0
[M+Na-2H]- 278.10233 156.8
[M]+ 257.12711 146.9
[M]- 257.12821 146.9
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.