CID 44229230

(2s)-2-amino-4-[2-(hydroxymethylamino)phenyl]-4-oxobutanoic acid

Structural Information

Molecular Formula
C11H14N2O4
SMILES
C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NCO
InChI
InChI=1S/C11H14N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,8,13-14H,5-6,12H2,(H,16,17)/t8-/m0/s1
InChIKey
JRTWWOUOCKPCLR-QMMMGPOBSA-N
Compound name
(2S)-2-amino-4-[2-(hydroxymethylamino)phenyl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

238.09535 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.102626 152.5
[M+Na]+ 261.084568 156.7
[M-H]- 237.088074 152.7
[M+NH4]+ 256.129173 167.3
[M+K]+ 277.058508 154.9
[M+H-H2O]+ 221.092610 145.7
[M+HCOO]- 283.093551 172.9
[M+CH3COO]- 297.109201 192.5
[M+Na-2H]- 259.070016 153.7
[M]+ 238.09480142 149.5
[M]- 238.09589858 149.5
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

No patent data available for this compound.