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

17
Patents

327.12375 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13103 175.6
[M+Na]+ 350.11297 181.2
[M-H]- 326.11647 178.9
[M+NH4]+ 345.15757 190.5
[M+K]+ 366.08691 178.7
[M+H-H2O]+ 310.12101 169.9
[M+HCOO]- 372.12195 191.3
[M+CH3COO]- 386.13760 208.8
[M+Na-2H]- 348.09842 176.8
[M]+ 327.12320 181.6
[M]- 327.12430 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