CID 11219908

61733-01-5

Structural Information

Molecular Formula
C13H19ClN2O3
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCO)CCCl
InChI
InChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1
InChIKey
CPWJECQKVRUIOI-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

286.10843 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11571 165.5
[M+Na]+ 309.09765 170.0
[M-H]- 285.10115 166.7
[M+NH4]+ 304.14225 180.3
[M+K]+ 325.07159 166.5
[M+H-H2O]+ 269.10569 159.5
[M+HCOO]- 331.10663 182.1
[M+CH3COO]- 345.12228 203.1
[M+Na-2H]- 307.08310 165.8
[M]+ 286.10788 166.7
[M]- 286.10898 166.7
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.