CID 792932

462599-69-5

Structural Information

Molecular Formula
C8H9NO4
SMILES
C[C@@H](C(=O)O)NC(=O)C1=CC=CO1
InChI
InChI=1S/C8H9NO4/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey
VNYWJRJEGHPIQW-YFKPBYRVSA-N
Compound name
(2S)-2-(furan-2-carbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

7
Patents

183.05316 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 138.3
[M+Na]+ 206.04238 144.3
[M-H]- 182.04588 141.4
[M+NH4]+ 201.08698 157.1
[M+K]+ 222.01632 145.1
[M+H-H2O]+ 166.05042 132.6
[M+HCOO]- 228.05136 160.7
[M+CH3COO]- 242.06701 179.1
[M+Na-2H]- 204.02783 141.8
[M]+ 183.05261 138.7
[M]- 183.05371 138.7
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