CID 3078719

122199-02-4

Structural Information

Molecular Formula
C17H22ClNO4
SMILES
CCOC(=O)CCC1=C(C=CC(=C1)Cl)C(=O)CCCNC(=O)C
InChI
InChI=1S/C17H22ClNO4/c1-3-23-17(22)9-6-13-11-14(18)7-8-15(13)16(21)5-4-10-19-12(2)20/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKey
KLHGVVMGPFOGGO-UHFFFAOYSA-N
Compound name
ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

339.12375 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13103 178.8
[M+Na]+ 362.11297 184.6
[M-H]- 338.11647 181.9
[M+NH4]+ 357.15757 193.1
[M+K]+ 378.08691 180.7
[M+H-H2O]+ 322.12101 172.6
[M+HCOO]- 384.12195 195.9
[M+CH3COO]- 398.13760 213.1
[M+Na-2H]- 360.09842 177.8
[M]+ 339.12320 185.5
[M]- 339.12430 185.5
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