CID 51399

71783-91-0

Structural Information

Molecular Formula
C17H24ClNO3
SMILES
C1CCCN(CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H24ClNO3/c18-15-6-8-16(9-7-15)22-14-17(20)21-13-5-12-19-10-3-1-2-4-11-19/h6-9H,1-5,10-14H2
InChIKey
SMVJBUGNISUWAH-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)propyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.14447 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15175 172.0
[M+Na]+ 348.13369 175.1
[M-H]- 324.13719 176.4
[M+NH4]+ 343.17829 184.3
[M+K]+ 364.10763 175.7
[M+H-H2O]+ 308.14173 163.7
[M+HCOO]- 370.14267 184.9
[M+CH3COO]- 384.15832 205.2
[M+Na-2H]- 346.11914 173.2
[M]+ 325.14392 170.5
[M]- 325.14502 170.5
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.