CID 276735

3-(trifluoroacetamido)propanoic acid

Structural Information

Molecular Formula
C5H6F3NO3
SMILES
C(CNC(=O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C5H6F3NO3/c6-5(7,8)4(12)9-2-1-3(10)11/h1-2H2,(H,9,12)(H,10,11)
InChIKey
CHQZKOJTYLNXPH-UHFFFAOYSA-N
Compound name
3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

185.02998 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03726 132.2
[M+Na]+ 208.01920 139.2
[M-H]- 184.02270 127.4
[M+NH4]+ 203.06380 150.7
[M+K]+ 223.99314 138.5
[M+H-H2O]+ 168.02724 125.2
[M+HCOO]- 230.02818 150.2
[M+CH3COO]- 244.04383 179.4
[M+Na-2H]- 206.00465 136.0
[M]+ 185.02943 127.5
[M]- 185.03053 127.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe