CID 137838052

2089257-01-0

Structural Information

Molecular Formula
C9H13ClF3NO4
SMILES
CC(C)(C)OC(=O)NC(C(=O)OC)(C(F)(F)F)Cl
InChI
InChI=1S/C9H13ClF3NO4/c1-7(2,3)18-6(16)14-8(10,5(15)17-4)9(11,12)13/h1-4H3,(H,14,16)
InChIKey
QPKQSCFLAJFIOQ-UHFFFAOYSA-N
Compound name
methyl 2-chloro-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.04852 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05580 154.8
[M+Na]+ 314.03774 162.5
[M-H]- 290.04124 151.8
[M+NH4]+ 309.08234 171.3
[M+K]+ 330.01168 161.2
[M+H-H2O]+ 274.04578 149.4
[M+HCOO]- 336.04672 166.1
[M+CH3COO]- 350.06237 198.8
[M+Na-2H]- 312.02319 159.5
[M]+ 291.04797 155.8
[M]- 291.04907 155.8
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.