CID 23657839

Schembl170877

Structural Information

Molecular Formula
C11H12N2O3
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NO
InChI
InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1
InChIKey
PNBGTYVVHKDDFM-JTQLQIEISA-N
Compound name
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

37
References

1366
Patents

220.0848 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 145.8
[M+Na]+ 243.07402 152.8
[M-H]- 219.07752 145.4
[M+NH4]+ 238.11862 163.1
[M+K]+ 259.04796 149.0
[M+H-H2O]+ 203.08206 139.6
[M+HCOO]- 265.08300 165.8
[M+CH3COO]- 279.09865 182.9
[M+Na-2H]- 241.05947 150.7
[M]+ 220.08425 144.3
[M]- 220.08535 144.3
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