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]+ 268.08156 156.2
[M+Na]+ 290.06350 162.2
[M-H]- 266.06700 158.3
[M+NH4]+ 285.10810 171.1
[M+K]+ 306.03744 162.3
[M+H-H2O]+ 250.07154 149.7
[M+HCOO]- 312.07248 176.5
[M+CH3COO]- 326.08813 197.1
[M+Na-2H]- 288.04895 155.5
[M]+ 267.07373 158.2
[M]- 267.07483 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.