CID 137698924

2138151-85-4

Structural Information

Molecular Formula
C14H18ClNO4
SMILES
CC(C)(C)OC(=O)NCC(C1=CC=CC=C1Cl)C(=O)O
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-8-10(12(17)18)9-6-4-5-7-11(9)15/h4-7,10H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
ROJRSGGMPTYNBZ-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.09244 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.099716 166.3
[M+Na]+ 322.081658 172.2
[M-H]- 298.085164 168.5
[M+NH4]+ 317.126263 181.5
[M+K]+ 338.055598 169.3
[M+H-H2O]+ 282.089700 161.3
[M+HCOO]- 344.090641 181.2
[M+CH3COO]- 358.106291 201.1
[M+Na-2H]- 320.067106 168.0
[M]+ 299.09189142 169.8
[M]- 299.09298858 169.8
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.