CID 55746

87589-86-4

Structural Information

Molecular Formula
C18H27ClN2O3
SMILES
CC(C)N1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H27ClN2O3/c1-15(2)21-9-3-8-20(10-11-21)12-13-23-18(22)14-24-17-6-4-16(19)5-7-17/h4-7,15H,3,8-14H2,1-2H3
InChIKey
RFBCGKJXVACULH-UHFFFAOYSA-N
Compound name
2-(4-propan-2-yl-1,4-diazepan-1-yl)ethyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17102 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17830 178.5
[M+Na]+ 377.16024 181.9
[M-H]- 353.16374 181.9
[M+NH4]+ 372.20484 188.6
[M+K]+ 393.13418 182.9
[M+H-H2O]+ 337.16828 168.7
[M+HCOO]- 399.16922 188.9
[M+CH3COO]- 413.18487 212.4
[M+Na-2H]- 375.14569 177.7
[M]+ 354.17047 177.6
[M]- 354.17157 177.6
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.