CID 51397

71783-90-9

Structural Information

Molecular Formula
C16H22ClNO3
SMILES
C1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H22ClNO3/c17-14-5-7-15(8-6-14)21-13-16(19)20-12-11-18-9-3-1-2-4-10-18/h5-8H,1-4,9-13H2
InChIKey
DNEAGEKNLYKVKE-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1288 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13608 167.7
[M+Na]+ 334.11802 171.1
[M-H]- 310.12152 172.3
[M+NH4]+ 329.16262 180.5
[M+K]+ 350.09196 172.0
[M+H-H2O]+ 294.12606 159.6
[M+HCOO]- 356.12700 180.9
[M+CH3COO]- 370.14265 202.5
[M+Na-2H]- 332.10347 169.4
[M]+ 311.12825 165.8
[M]- 311.12935 165.8
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.