CID 131626

Gr-94839

Structural Information

Molecular Formula
C19H25Cl2N3O3
SMILES
CC(=O)N1CCN(C(C1)CN2CCC(C2)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3
InChIKey
ZFWNCCCNZIYJAQ-UHFFFAOYSA-N
Compound name
1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

413.1273 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13458 194.1
[M+Na]+ 436.11652 205.2
[M+NH4]+ 431.16112 199.5
[M+K]+ 452.09046 200.9
[M-H]- 412.12002 195.7
[M+Na-2H]- 434.10197 197.2
[M]+ 413.12675 196.3
[M]- 413.12785 196.3
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