CID 3078408

1-(2-(1-aziridinyl)-4-(4-chlorophenyl)-1,4-dioxobutyl)-4-phenylpiperazine

Structural Information

Molecular Formula
C22H24ClN3O2
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)C(CC(=O)C3=CC=C(C=C3)Cl)N4CC4
InChI
InChI=1S/C22H24ClN3O2/c23-18-8-6-17(7-9-18)21(27)16-20(25-12-13-25)22(28)26-14-10-24(11-15-26)19-4-2-1-3-5-19/h1-9,20H,10-16H2
InChIKey
KBVUOVGRDOYIKK-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-1-(4-phenylpiperazin-1-yl)butane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1557 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16298 195.2
[M+Na]+ 420.14492 200.1
[M-H]- 396.14842 202.0
[M+NH4]+ 415.18952 197.2
[M+K]+ 436.11886 193.2
[M+H-H2O]+ 380.15296 183.6
[M+HCOO]- 442.15390 204.3
[M+CH3COO]- 456.16955 201.6
[M+Na-2H]- 418.13037 193.5
[M]+ 397.15515 194.8
[M]- 397.15625 194.8
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.