CID 3102099

92528-03-5

Structural Information

Molecular Formula
C16H22ClNO3
SMILES
CCOC(=O)C(C(C)C)NCCC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C16H22ClNO3/c1-4-21-16(20)15(11(2)3)18-10-9-14(19)12-5-7-13(17)8-6-12/h5-8,11,15,18H,4,9-10H2,1-3H3
InChIKey
FJEXQGWVIQWPTO-UHFFFAOYSA-N
Compound name
ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1288 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13608 173.2
[M+Na]+ 334.11802 178.0
[M-H]- 310.12152 176.1
[M+NH4]+ 329.16262 188.3
[M+K]+ 350.09196 174.8
[M+H-H2O]+ 294.12606 167.1
[M+HCOO]- 356.12700 189.2
[M+CH3COO]- 370.14265 209.2
[M+Na-2H]- 332.10347 172.1
[M]+ 311.12825 177.9
[M]- 311.12935 177.9
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.