CID 55278372

Y13818

Structural Information

Molecular Formula
C9H11NO3
SMILES
C1=CC(=CC=C1[C@@H](CO)N)C(=O)O
InChI
InChI=1S/C9H11NO3/c10-8(5-11)6-1-3-7(4-2-6)9(12)13/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
InChIKey
YAJRZOXNTFDYLP-MRVPVSSYSA-N
Compound name
4-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.0739 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 138.1
[M+Na]+ 204.06312 144.3
[M-H]- 180.06662 138.7
[M+NH4]+ 199.10772 156.0
[M+K]+ 220.03706 142.2
[M+H-H2O]+ 164.07116 132.5
[M+HCOO]- 226.07210 158.9
[M+CH3COO]- 240.08775 178.7
[M+Na-2H]- 202.04857 141.2
[M]+ 181.07335 135.2
[M]- 181.07445 135.2
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.