CID 75314

2304-96-3

Structural Information

Molecular Formula
C12H14N2O5
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m0/s1
InChIKey
FUCKRCGERFLLHP-VIFPVBQESA-N
Compound name
(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

714
Patents

266.09027 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09755 159.4
[M+Na]+ 289.07949 165.5
[M+NH4]+ 284.12409 163.2
[M+K]+ 305.05343 163.9
[M-H]- 265.08299 158.1
[M+Na-2H]- 287.06494 161.4
[M]+ 266.08972 159.1
[M]- 266.09082 159.1
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