CID 28102

16825-87-9

Structural Information

Molecular Formula
C18H28ClNO3
SMILES
CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C)C(C)C)CCCl
InChI
InChI=1S/C18H28ClNO3/c1-6-20(8-7-19)9-10-22-18-11-14(4)17(23-15(5)21)12-16(18)13(2)3/h11-13H,6-10H2,1-5H3
InChIKey
SEBXSMSNGONPRG-UHFFFAOYSA-N
Compound name
[4-[2-[2-chloroethyl(ethyl)amino]ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.17578 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.18306 182.5
[M+Na]+ 364.16500 188.6
[M-H]- 340.16850 187.0
[M+NH4]+ 359.20960 197.9
[M+K]+ 380.13894 186.0
[M+H-H2O]+ 324.17304 176.0
[M+HCOO]- 386.17398 200.0
[M+CH3COO]- 400.18963 220.0
[M+Na-2H]- 362.15045 180.6
[M]+ 341.17523 191.8
[M]- 341.17633 191.8
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.