CID 146049422

2418669-83-5

Structural Information

Molecular Formula
C12H18F3NO5
SMILES
CC(C)(C)OC(=O)NC1(CC(C1)(C(F)(F)F)OC)C(=O)O
InChI
InChI=1S/C12H18F3NO5/c1-9(2,3)21-8(19)16-10(7(17)18)5-11(6-10,20-4)12(13,14)15/h5-6H2,1-4H3,(H,16,19)(H,17,18)
InChIKey
IMDFGKPXORNDFU-UHFFFAOYSA-N
Compound name
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1137 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.120976 172.0
[M+Na]+ 336.102918 176.5
[M-H]- 312.106424 170.3
[M+NH4]+ 331.147523 182.9
[M+K]+ 352.076858 179.6
[M+H-H2O]+ 296.110960 162.2
[M+HCOO]- 358.111901 184.5
[M+CH3COO]- 372.127551 205.1
[M+Na-2H]- 334.088366 175.0
[M]+ 313.11315142 178.9
[M]- 313.11424858 178.9
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.