CID 62230915

2-[(2,2,2-trifluoroethyl)carbamoyl]acetic acid

Structural Information

Molecular Formula
C5H6F3NO3
SMILES
C(C(=O)NCC(F)(F)F)C(=O)O
InChI
InChI=1S/C5H6F3NO3/c6-5(7,8)2-9-3(10)1-4(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKey
ZXEJBJWBNWGDRT-UHFFFAOYSA-N
Compound name
3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

185.02998 Da
Monoisotopic Mass

0.3
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

No literature data available for this compound.

Patent stripe

patents stripe