CID 34361

28905-03-5

Structural Information

Molecular Formula
C13H17NO5
SMILES
CC(=O)C1=CC=C(C=C1)N[C@H]2C(C([C@H](CO2)O)O)O
InChI
InChI=1S/C13H17NO5/c1-7(15)8-2-4-9(5-3-8)14-13-12(18)11(17)10(16)6-19-13/h2-5,10-14,16-18H,6H2,1H3/t10-,11?,12?,13+/m0/s1
InChIKey
PUVMKNXMLUAURC-YWPUVAFDSA-N
Compound name
1-[4-[[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1107 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11798 159.5
[M+Na]+ 290.09992 164.6
[M-H]- 266.10342 162.9
[M+NH4]+ 285.14452 172.2
[M+K]+ 306.07386 162.9
[M+H-H2O]+ 250.10796 152.7
[M+HCOO]- 312.10890 175.6
[M+CH3COO]- 326.12455 193.8
[M+Na-2H]- 288.08537 161.1
[M]+ 267.11015 155.9
[M]- 267.11125 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.