CID 3413602

6525-46-8

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₄

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)CC(C(=O)O)N

InChI

InChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-2-1-7(14(17)18)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)

InChIKey

XKDUODGOACYEEU-UHFFFAOYSA-N

Compound name

2-amino-3-(5-nitro-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 121
Patents: 249.07495 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.08223	149.9
[M+Na]+	272.06417	159.9
[M+NH4]+	267.10877	155.6
[M+K]+	288.03811	161.1
[M-H]-	248.06767	150.6
[M+Na-2H]-	270.04962	152.9
[M]+	249.07440	150.9
[M]-	249.07550	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe