CID 3071265

87576-03-2

Structural Information

Molecular Formula
C23H30ClN3O2
SMILES
C1CN(CCN(C1)CC2=CC=CC=C2)CCCNC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H30ClN3O2/c24-21-8-10-22(11-9-21)29-19-23(28)25-12-4-13-26-14-5-15-27(17-16-26)18-20-6-2-1-3-7-20/h1-3,6-11H,4-5,12-19H2,(H,25,28)
InChIKey
AUMGHVDHMILOIQ-UHFFFAOYSA-N
Compound name
N-[3-(4-benzyl-1,4-diazepan-1-yl)propyl]-2-(4-chlorophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.20267 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.20995 200.4
[M+Na]+ 438.19189 202.6
[M-H]- 414.19539 206.0
[M+NH4]+ 433.23649 207.3
[M+K]+ 454.16583 201.1
[M+H-H2O]+ 398.19993 188.5
[M+HCOO]- 460.20087 212.0
[M+CH3COO]- 474.21652 224.4
[M+Na-2H]- 436.17734 200.5
[M]+ 415.20212 197.3
[M]- 415.20322 197.3
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.