CID 44237147

Indol-3-ylmethyl-l-cysteine

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C12H14N2O2S/c13-10(12(15)16)7-17-6-8-5-14-11-4-2-1-3-9(8)11/h1-5,10,14H,6-7,13H2,(H,15,16)

InChIKey

MKYPFMIOAIZYTQ-UHFFFAOYSA-N

Compound name

2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 250.0776 Da
Monoisotopic Mass: -1.2
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]+	251.084876	154.3
[M+Na]+	273.066818	161.8
[M-H]-	249.070324	154.7
[M+NH4]+	268.111423	171.7
[M+K]+	289.040758	156.8
[M+H-H2O]+	233.074860	148.3
[M+HCOO]-	295.075801	169.5
[M+CH3COO]-	309.091451	189.3
[M+Na-2H]-	271.052266	155.5
[M]+	250.07705142	155.2
[M]-	250.07814858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.