CID 81769895

1803566-86-0

Structural Information

Molecular Formula
C9H13F3N2O3
SMILES
C=CCC(C(=O)O)NC(=O)CNCC(F)(F)F
InChI
InChI=1S/C9H13F3N2O3/c1-2-3-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h2,6,13H,1,3-5H2,(H,14,15)(H,16,17)
InChIKey
KNJVKEJYLQBVLK-UHFFFAOYSA-N
Compound name
2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.08783 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09511 153.0
[M+Na]+ 277.07705 157.5
[M-H]- 253.08055 147.4
[M+NH4]+ 272.12165 168.2
[M+K]+ 293.05099 155.8
[M+H-H2O]+ 237.08509 144.8
[M+HCOO]- 299.08603 169.9
[M+CH3COO]- 313.10168 196.6
[M+Na-2H]- 275.06250 153.7
[M]+ 254.08728 147.6
[M]- 254.08838 147.6
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.