CID 446501

Methyl(2-acetoxy-2-(2-carboxy-4-amino-phenyl))acetate

Structural Information

Molecular Formula
C12H13NO6
SMILES
CC(=O)O[C@H](C1=C(C=C(C=C1)N)C(=O)O)C(=O)OC
InChI
InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKey
DWYLZBJDRMVVPU-SNVBAGLBSA-N
Compound name
2-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-aminobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.07428 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.081556 156.2
[M+Na]+ 290.063498 162.2
[M-H]- 266.067004 158.3
[M+NH4]+ 285.108103 171.1
[M+K]+ 306.037438 162.3
[M+H-H2O]+ 250.071540 149.7
[M+HCOO]- 312.072481 176.5
[M+CH3COO]- 326.088131 197.1
[M+Na-2H]- 288.048946 155.5
[M]+ 267.07373142 158.2
[M]- 267.07482858 158.2
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

No patent data available for this compound.