CID 5599

Imino-tryptophan

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O

InChI

InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)

InChIKey

LKYWXXAVLLVJAS-UHFFFAOYSA-N

Compound name

2-imino-3-(1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 23
Patents: 202.07423 Da
Monoisotopic Mass: 1.4
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]+	203.08151	142.0
[M+Na]+	225.06345	149.9
[M-H]-	201.06695	143.1
[M+NH4]+	220.10805	160.8
[M+K]+	241.03739	145.7
[M+H-H2O]+	185.07149	135.8
[M+HCOO]-	247.07243	163.5
[M+CH3COO]-	261.08808	182.2
[M+Na-2H]-	223.04890	147.2
[M]+	202.07368	140.3
[M]-	202.07478	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe