CID 49867758

13567-14-1

Structural Information

Molecular Formula
C11H12N2O3
SMILES
C1=CC2=C(C=C1O)NC=C2C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
InChIKey
NXANGIZFHQQBCC-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

699
Patents

220.0848 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 146.5
[M+Na]+ 243.07402 154.5
[M-H]- 219.07752 146.1
[M+NH4]+ 238.11862 163.9
[M+K]+ 259.04796 150.4
[M+H-H2O]+ 203.08206 140.6
[M+HCOO]- 265.08300 165.9
[M+CH3COO]- 279.09865 183.7
[M+Na-2H]- 241.05947 149.6
[M]+ 220.08425 144.5
[M]- 220.08535 144.5
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