CID 115456

63978-27-8

Structural Information

Molecular Formula
C12H17NO5
SMILES
CC(C(O)OC(=O)C(CC1=CC(=CC=C1)O)N)O
InChI
InChI=1S/C12H17NO5/c1-7(14)11(16)18-12(17)10(13)6-8-3-2-4-9(15)5-8/h2-5,7,10-11,14-16H,6,13H2,1H3
InChIKey
ICXBKMXYDWPSIY-UHFFFAOYSA-N
Compound name
1,2-dihydroxypropyl 2-amino-3-(3-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.11067 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.117946 158.1
[M+Na]+ 278.099888 161.8
[M-H]- 254.103394 156.8
[M+NH4]+ 273.144493 171.9
[M+K]+ 294.073828 160.7
[M+H-H2O]+ 238.107930 151.8
[M+HCOO]- 300.108871 174.7
[M+CH3COO]- 314.124521 191.3
[M+Na-2H]- 276.085336 156.7
[M]+ 255.11012142 155.9
[M]- 255.11121858 155.9
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.