CID 64829

16220-85-2

Structural Information

Molecular Formula
C11H13NO5
SMILES
COC1=C(C=CC=C1C(=O)O)CC(C(=O)O)N
InChI
InChI=1S/C11H13NO5/c1-17-9-6(5-8(12)11(15)16)3-2-4-7(9)10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)(H,15,16)
InChIKey
WGGPPEKJGAPWDR-UHFFFAOYSA-N
Compound name
3-(2-amino-2-carboxyethyl)-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.07938 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.086656 150.9
[M+Na]+ 262.068598 156.9
[M-H]- 238.072104 151.6
[M+NH4]+ 257.113203 166.3
[M+K]+ 278.042538 155.6
[M+H-H2O]+ 222.076640 144.7
[M+HCOO]- 284.077581 170.6
[M+CH3COO]- 298.093231 190.7
[M+Na-2H]- 260.054046 151.2
[M]+ 239.07883142 150.6
[M]- 239.07992858 150.6
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.