CID 154814347

2551118-67-1

Structural Information

Molecular Formula

C₁₃H₁₈F₃NO₅

SMILES

CC(C)(C)OC(=O)NCC12CC(C1)(C(O2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C13H18F3NO5/c1-10(2,3)22-9(20)17-6-11-4-12(5-11,8(18)19)7(21-11)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,20)(H,18,19)

InChIKey

GYZCZLFLJVLKEV-UHFFFAOYSA-N

Compound name

1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.1137 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	326.120976	184.8
[M+Na]+	348.102918	188.8
[M-H]-	324.106424	181.1
[M+NH4]+	343.147523	200.9
[M+K]+	364.076858	191.4
[M+H-H2O]+	308.110960	178.3
[M+HCOO]-	370.111901	192.7
[M+CH3COO]-	384.127551	208.4
[M+Na-2H]-	346.088366	191.0
[M]+	325.11315142	196.4
[M]-	325.11424858	196.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.