CID 23237020

2-(((benzyloxy)carbonyl)amino)-3,3,3-trifluoropropanoic acid

Structural Information

Molecular Formula
C11H10F3NO4
SMILES
C1=CC=C(C=C1)COC(=O)NC(C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H10F3NO4/c12-11(13,14)8(9(16)17)15-10(18)19-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
InChIKey
JBNIYYRTJUAMKZ-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

277.05618 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06346 155.7
[M+Na]+ 300.04540 161.2
[M-H]- 276.04890 153.7
[M+NH4]+ 295.09000 170.1
[M+K]+ 316.01934 159.5
[M+H-H2O]+ 260.05344 146.8
[M+HCOO]- 322.05438 172.7
[M+CH3COO]- 336.07003 195.3
[M+Na-2H]- 298.03085 158.1
[M]+ 277.05563 151.8
[M]- 277.05673 151.8
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

patents stripe