CID 11696113

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

Structural Information

Molecular Formula
C19H22ClN5
SMILES
C1CN(CCC1(CC2=CC=C(C=C2)Cl)CN)C3=NC=NC4=C3C=CN4
InChI
InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
InChIKey
KCWPSUKJCKZEAO-UHFFFAOYSA-N
Compound name
[4-[(4-chlorophenyl)methyl]-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

32
Patents

355.15637 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.163646 183.7
[M+Na]+ 378.145588 191.9
[M-H]- 354.149094 186.8
[M+NH4]+ 373.190193 195.1
[M+K]+ 394.119528 182.8
[M+H-H2O]+ 338.153630 171.9
[M+HCOO]- 400.154571 194.2
[M+CH3COO]- 414.170221 191.9
[M+Na-2H]- 376.131036 186.9
[M]+ 355.15582142 180.8
[M]- 355.15691858 180.8
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