CID 3078715

2-(4-acetamidobutyryl)-5-chlorohydrocinnamide

Structural Information

Molecular Formula
C15H19ClN2O3
SMILES
CC(=O)NCCCC(=O)C1=C(C=C(C=C1)Cl)CCC(=O)N
InChI
InChI=1S/C15H19ClN2O3/c1-10(19)18-8-2-3-14(20)13-6-5-12(16)9-11(13)4-7-15(17)21/h5-6,9H,2-4,7-8H2,1H3,(H2,17,21)(H,18,19)
InChIKey
KQGRDMPLCFDBTH-UHFFFAOYSA-N
Compound name
3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

310.10843 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11571 172.5
[M+Na]+ 333.09765 178.2
[M-H]- 309.10115 175.2
[M+NH4]+ 328.14225 187.2
[M+K]+ 349.07159 173.9
[M+H-H2O]+ 293.10569 166.3
[M+HCOO]- 355.10663 190.3
[M+CH3COO]- 369.12228 210.4
[M+Na-2H]- 331.08310 171.5
[M]+ 310.10788 175.2
[M]- 310.10898 175.2
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