CID 11151899

Jnj-18038683 free base

Structural Information

Molecular Formula
C20H20ClN3
SMILES
C1CNCCC2=C1C(=NN2CC3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2
InChIKey
UKJPMZGILXATGT-UHFFFAOYSA-N
Compound name
1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

34
Patents

337.13458 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14186 182.5
[M+Na]+ 360.12380 196.5
[M+NH4]+ 355.16840 190.5
[M+K]+ 376.09774 189.6
[M-H]- 336.12730 187.5
[M+Na-2H]- 358.10925 190.8
[M]+ 337.13403 186.4
[M]- 337.13513 186.4
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