CID 11564882

(1-{7h-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanamine dihydrochloride

Structural Information

Molecular Formula
C12H17N5
SMILES
C1CN(CCC1CN)C2=NC=NC3=C2C=CN3
InChI
InChI=1S/C12H17N5/c13-7-9-2-5-17(6-3-9)12-10-1-4-14-11(10)15-8-16-12/h1,4,8-9H,2-3,5-7,13H2,(H,14,15,16)
InChIKey
QCXQFRHFMCBJBN-UHFFFAOYSA-N
Compound name
[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

231.14839 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.155666 152.6
[M+Na]+ 254.137608 160.1
[M-H]- 230.141114 152.9
[M+NH4]+ 249.182213 166.6
[M+K]+ 270.111548 154.4
[M+H-H2O]+ 214.145650 142.7
[M+HCOO]- 276.146591 169.0
[M+CH3COO]- 290.162241 162.7
[M+Na-2H]- 252.123056 157.6
[M]+ 231.14784142 147.2
[M]- 231.14893858 147.2
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