CID 22558309

2-{[(benzyloxy)carbonyl]amino}-4,4-difluorobutanoic acid

Structural Information

Molecular Formula
C12H13F2NO4
SMILES
C1=CC=C(C=C1)COC(=O)NC(CC(F)F)C(=O)O
InChI
InChI=1S/C12H13F2NO4/c13-10(14)6-9(11(16)17)15-12(18)19-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,18)(H,16,17)
InChIKey
CISQNFRKUHRRSX-UHFFFAOYSA-N
Compound name
4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

273.08127 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08855 158.7
[M+Na]+ 296.07049 162.9
[M-H]- 272.07399 157.6
[M+NH4]+ 291.11509 173.1
[M+K]+ 312.04443 161.5
[M+H-H2O]+ 256.07853 150.0
[M+HCOO]- 318.07947 176.9
[M+CH3COO]- 332.09512 196.8
[M+Na-2H]- 294.05594 158.9
[M]+ 273.08072 156.3
[M]- 273.08182 156.3
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