CID 3078716

Propyl 2-(4-acetamidobutyryl)-5-chlorohydrocinnamate

Structural Information

Molecular Formula
C18H24ClNO4
SMILES
CCCOC(=O)CCC1=C(C=CC(=C1)Cl)C(=O)CCCNC(=O)C
InChI
InChI=1S/C18H24ClNO4/c1-3-11-24-18(23)9-6-14-12-15(19)7-8-16(14)17(22)5-4-10-20-13(2)21/h7-8,12H,3-6,9-11H2,1-2H3,(H,20,21)
InChIKey
DBJNWEHUGSQAAO-UHFFFAOYSA-N
Compound name
propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

353.13937 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14665 183.5
[M+Na]+ 376.12859 188.8
[M-H]- 352.13209 186.3
[M+NH4]+ 371.17319 197.2
[M+K]+ 392.10253 184.7
[M+H-H2O]+ 336.13663 177.0
[M+HCOO]- 398.13757 200.2
[M+CH3COO]- 412.15322 216.1
[M+Na-2H]- 374.11404 181.9
[M]+ 353.13882 190.5
[M]- 353.13992 190.5
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

patents stripe