CID 382509

Nsc670116

Structural Information

Molecular Formula
C8H12F3NO4
SMILES
CCOC(=O)C(C(F)(F)F)NC(=O)OCC
InChI
InChI=1S/C8H12F3NO4/c1-3-15-6(13)5(8(9,10)11)12-7(14)16-4-2/h5H,3-4H2,1-2H3,(H,12,14)
InChIKey
YKVQQBYRVSSEGV-UHFFFAOYSA-N
Compound name
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.07184 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07912 148.6
[M+Na]+ 266.06106 154.7
[M-H]- 242.06456 144.9
[M+NH4]+ 261.10566 165.6
[M+K]+ 282.03500 155.3
[M+H-H2O]+ 226.06910 140.9
[M+HCOO]- 288.07004 166.5
[M+CH3COO]- 302.08569 192.7
[M+Na-2H]- 264.04651 150.3
[M]+ 243.07129 147.7
[M]- 243.07239 147.7
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.