CID 493848

Chembl420491

Structural Information

Molecular Formula
C12H14N2O6
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)C(CO)O
InChI
InChI=1S/C12H14N2O6/c1-6(16)13-8-3-2-7(12(19)20)4-9(8)14-11(18)10(17)5-15/h2-4,10,15,17H,5H2,1H3,(H,13,16)(H,14,18)(H,19,20)
InChIKey
MEGUTPJMWHCEJI-UHFFFAOYSA-N
Compound name
4-acetamido-3-(2,3-dihydroxypropanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

282.08517 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 160.8
[M+Na]+ 305.07439 164.9
[M-H]- 281.07789 160.4
[M+NH4]+ 300.11899 173.4
[M+K]+ 321.04833 163.8
[M+H-H2O]+ 265.08243 154.0
[M+HCOO]- 327.08337 179.6
[M+CH3COO]- 341.09902 198.8
[M+Na-2H]- 303.05984 160.4
[M]+ 282.08462 159.1
[M]- 282.08572 159.1
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.