CID 3040693

Piperazine, 1-(3-(diphenylamino)propionyl)-4-(3,4-xylyl)-, monohydrochloride

Structural Information

Molecular Formula
C27H31N3O
SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)C(=O)CCN(C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C27H31N3O/c1-22-13-14-26(21-23(22)2)28-17-19-29(20-18-28)27(31)15-16-30(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21H,15-20H2,1-2H3
InChIKey
AAGZTVZOSQUJND-UHFFFAOYSA-N
Compound name
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-(N-phenylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.2467 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.25398 205.0
[M+Na]+ 436.23592 207.0
[M-H]- 412.23942 214.2
[M+NH4]+ 431.28052 211.3
[M+K]+ 452.20986 200.8
[M+H-H2O]+ 396.24396 191.2
[M+HCOO]- 458.24490 220.9
[M+CH3COO]- 472.26055 211.6
[M+Na-2H]- 434.22137 204.4
[M]+ 413.24615 201.1
[M]- 413.24725 201.1
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.