CID 3078718

122199-01-3

Structural Information

Molecular Formula
C18H24ClNO4
SMILES
CC(C)OC(=O)CCC1=C(C=CC(=C1)Cl)C(=O)CCCNC(=O)C
InChI
InChI=1S/C18H24ClNO4/c1-12(2)24-18(23)9-6-14-11-15(19)7-8-16(14)17(22)5-4-10-20-13(3)21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,21)
InChIKey
ZFKWRQUCLXBKNL-UHFFFAOYSA-N
Compound name
propan-2-yl 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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14665 183.0
[M+Na]+ 376.12859 188.1
[M-H]- 352.13209 186.0
[M+NH4]+ 371.17319 196.7
[M+K]+ 392.10253 184.6
[M+H-H2O]+ 336.13663 176.8
[M+HCOO]- 398.13757 198.8
[M+CH3COO]- 412.15322 217.0
[M+Na-2H]- 374.11404 180.3
[M]+ 353.13882 189.5
[M]- 353.13992 189.5
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