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]+ 256.11795 158.1
[M+Na]+ 278.09989 161.8
[M-H]- 254.10339 156.8
[M+NH4]+ 273.14449 171.9
[M+K]+ 294.07383 160.7
[M+H-H2O]+ 238.10793 151.8
[M+HCOO]- 300.10887 174.7
[M+CH3COO]- 314.12452 191.3
[M+Na-2H]- 276.08534 156.7
[M]+ 255.11012 155.9
[M]- 255.11122 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.