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]+ 239.10263 152.5
[M+Na]+ 261.08457 156.7
[M-H]- 237.08807 152.7
[M+NH4]+ 256.12917 167.3
[M+K]+ 277.05851 154.9
[M+H-H2O]+ 221.09261 145.7
[M+HCOO]- 283.09355 172.9
[M+CH3COO]- 297.10920 192.5
[M+Na-2H]- 259.07002 153.7
[M]+ 238.09480 149.5
[M]- 238.09590 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.