CID 202848

Brn 3970211

Structural Information

Molecular Formula
C11H14N2O4
SMILES
COC1=C(C=C(C=C1)C[C@@H](C(=O)O)N)C(=O)N
InChI
InChI=1S/C11H14N2O4/c1-17-9-3-2-6(4-7(9)10(13)14)5-8(12)11(15)16/h2-4,8H,5,12H2,1H3,(H2,13,14)(H,15,16)/t8-/m0/s1
InChIKey
MWPZMHPBBYUTKW-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(3-carbamoyl-4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.09535 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 152.5
[M+Na]+ 261.08457 158.2
[M-H]- 237.08807 154.0
[M+NH4]+ 256.12917 168.1
[M+K]+ 277.05851 156.9
[M+H-H2O]+ 221.09261 145.8
[M+HCOO]- 283.09355 173.8
[M+CH3COO]- 297.10920 195.6
[M+Na-2H]- 259.07002 152.4
[M]+ 238.09480 150.8
[M]- 238.09590 150.8
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.