CID 3505

Gr-89696

Structural Information

Molecular Formula
C19H25Cl2N3O3
SMILES
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
InChIKey
HJUAKZYKCANOOZ-UHFFFAOYSA-N
Compound name
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

57
References

61
Patents

413.1273 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13458 196.8
[M+Na]+ 436.11652 201.7
[M-H]- 412.12002 200.6
[M+NH4]+ 431.16112 205.9
[M+K]+ 452.09046 195.9
[M+H-H2O]+ 396.12456 186.6
[M+HCOO]- 458.12550 199.6
[M+CH3COO]- 472.14115 219.1
[M+Na-2H]- 434.10197 190.6
[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