CID 199027

3641-48-3

Structural Information

Molecular Formula
C12H13NO6
SMILES
CC(=O)OC1=C(C=C(C=C1)CC(C(=O)O)N)C(=O)O
InChI
InChI=1S/C12H13NO6/c1-6(14)19-10-3-2-7(4-8(10)11(15)16)5-9(13)12(17)18/h2-4,9H,5,13H2,1H3,(H,15,16)(H,17,18)
InChIKey
QAAAKWYDNOYIMB-UHFFFAOYSA-N
Compound name
2-acetyloxy-5-(2-amino-2-carboxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.07428 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08156 156.6
[M+Na]+ 290.06350 162.1
[M-H]- 266.06700 157.2
[M+NH4]+ 285.10810 170.7
[M+K]+ 306.03744 161.3
[M+H-H2O]+ 250.07154 150.3
[M+HCOO]- 312.07248 175.4
[M+CH3COO]- 326.08813 195.6
[M+Na-2H]- 288.04895 155.4
[M]+ 267.07373 156.8
[M]- 267.07483 156.8
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.