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]+ 314.12098 172.0
[M+Na]+ 336.10292 176.5
[M-H]- 312.10642 170.3
[M+NH4]+ 331.14752 182.9
[M+K]+ 352.07686 179.6
[M+H-H2O]+ 296.11096 162.2
[M+HCOO]- 358.11190 184.5
[M+CH3COO]- 372.12755 205.1
[M+Na-2H]- 334.08837 175.0
[M]+ 313.11315 178.9
[M]- 313.11425 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.