CID 3045063

Sl-b 872

Structural Information

Molecular Formula
C23H27ClN4O
SMILES
C1CC(=NN(C(=O)C1)CCN2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C23H27ClN4O/c24-20-8-4-9-21(18-20)27-15-12-26(13-16-27)14-17-28-23(29)11-5-10-22(25-28)19-6-2-1-3-7-19/h1-4,6-9,18H,5,10-17H2
InChIKey
KQLVFGZGPBVTSR-UHFFFAOYSA-N
Compound name
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-7-phenyl-5,6-dihydro-4H-diazepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.18735 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19463 202.9
[M+Na]+ 433.17657 207.5
[M-H]- 409.18007 208.7
[M+NH4]+ 428.22117 207.3
[M+K]+ 449.15051 203.7
[M+H-H2O]+ 393.18461 187.5
[M+HCOO]- 455.18555 209.6
[M+CH3COO]- 469.20120 208.5
[M+Na-2H]- 431.16202 201.7
[M]+ 410.18680 195.8
[M]- 410.18790 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.