CID 150990

154-06-3

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N

InChI

InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1

InChIKey

HUNCSWANZMJLPM-JTQLQIEISA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 3916
Patents: 218.10553 Da
Monoisotopic Mass: -0.7
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]+	219.112806	148.2
[M+Na]+	241.094748	156.4
[M-H]-	217.098254	149.0
[M+NH4]+	236.139353	166.5
[M+K]+	257.068688	152.2
[M+H-H2O]+	201.102790	142.1
[M+HCOO]-	263.103731	168.5
[M+CH3COO]-	277.119381	186.7
[M+Na-2H]-	239.080196	151.1
[M]+	218.10498142	146.9
[M]-	218.10607858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe