CID 3071263

87576-02-1

Structural Information

Molecular Formula
C22H28ClN3O2
SMILES
C1CN(CCN(C1)CC2=CC=CC=C2)CCNC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H28ClN3O2/c23-20-7-9-21(10-8-20)28-18-22(27)24-11-14-25-12-4-13-26(16-15-25)17-19-5-2-1-3-6-19/h1-3,5-10H,4,11-18H2,(H,24,27)
InChIKey
LJNXRWONGVXDKD-UHFFFAOYSA-N
Compound name
N-[2-(4-benzyl-1,4-diazepan-1-yl)ethyl]-2-(4-chlorophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.187 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19428 196.3
[M+Na]+ 424.17622 198.9
[M-H]- 400.17972 202.1
[M+NH4]+ 419.22082 203.7
[M+K]+ 440.15016 197.6
[M+H-H2O]+ 384.18426 184.6
[M+HCOO]- 446.18520 208.2
[M+CH3COO]- 460.20085 221.6
[M+Na-2H]- 422.16167 196.8
[M]+ 401.18645 192.8
[M]- 401.18755 192.8
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.