CID 44890986

886366-43-4

Structural Information

Molecular Formula
C16H22ClNO4
SMILES
CC(C)(C)OC(=O)NCC(CC1=CC=C(C=C1)Cl)C(=O)OC
InChI
InChI=1S/C16H22ClNO4/c1-16(2,3)22-15(20)18-10-12(14(19)21-4)9-11-5-7-13(17)8-6-11/h5-8,12H,9-10H2,1-4H3,(H,18,20)
InChIKey
BHWDPWQAZJLFEX-UHFFFAOYSA-N
Compound name
methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

327.12375 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.131026 175.6
[M+Na]+ 350.112968 181.2
[M-H]- 326.116474 178.9
[M+NH4]+ 345.157573 190.5
[M+K]+ 366.086908 178.7
[M+H-H2O]+ 310.121010 169.9
[M+HCOO]- 372.121951 191.3
[M+CH3COO]- 386.137601 208.8
[M+Na-2H]- 348.098416 176.8
[M]+ 327.12320142 181.6
[M]- 327.12429858 181.6
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