CID 155704

72143-20-5

Structural Information

Molecular Formula
C13H20N2O4
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCO)CCO
InChI
InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1
InChIKey
WHGUXSYETMNGJA-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

268.1423 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.14958 162.8
[M+Na]+ 291.13152 169.3
[M+NH4]+ 286.17612 167.4
[M+K]+ 307.10546 166.7
[M-H]- 267.13502 162.3
[M+Na-2H]- 289.11697 164.8
[M]+ 268.14175 162.9
[M]- 268.14285 162.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe