CID 216454

183499-57-2

Structural Information

Molecular Formula
C22H20ClN5O
SMILES
C1CN(C(=O)CN1CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
InChIKey
JNUGFGAVPBYSHF-UHFFFAOYSA-N
Compound name
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

451
Patents

405.13565 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.14293 195.2
[M+Na]+ 428.12487 204.7
[M-H]- 404.12837 198.4
[M+NH4]+ 423.16947 200.7
[M+K]+ 444.09881 193.8
[M+H-H2O]+ 388.13291 175.2
[M+HCOO]- 450.13385 202.5
[M+CH3COO]- 464.14950 201.1
[M+Na-2H]- 426.11032 192.8
[M]+ 405.13510 188.8
[M]- 405.13620 188.8
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