CID 24762195

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

Structural Information

Molecular Formula
C18H20ClN5
SMILES
C1CN(CCC1(CN)C2=CC=C(C=C2)Cl)C3=NC=NC4=C3C=CN4
InChI
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
InChIKey
QOZMRRGNAZNWDN-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)-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

25
Patents

341.14072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14800 179.5
[M+Na]+ 364.12994 188.3
[M-H]- 340.13344 182.9
[M+NH4]+ 359.17454 191.5
[M+K]+ 380.10388 179.3
[M+H-H2O]+ 324.13798 168.0
[M+HCOO]- 386.13892 190.4
[M+CH3COO]- 400.15457 188.2
[M+Na-2H]- 362.11539 183.3
[M]+ 341.14017 176.3
[M]- 341.14127 176.3
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