CID 160511

Abrine

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1

InChIKey

CZCIKBSVHDNIDH-NSHDSACASA-N

Compound name

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 41
References: 9996
Patents: 218.10553 Da
Monoisotopic Mass: -0.5
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]+	219.11281	147.6
[M+Na]+	241.09475	154.8
[M-H]-	217.09825	148.5
[M+NH4]+	236.13935	165.8
[M+K]+	257.06869	150.9
[M+H-H2O]+	201.10279	141.2
[M+HCOO]-	263.10373	168.6
[M+CH3COO]-	277.11938	186.1
[M+Na-2H]-	239.08020	152.3
[M]+	218.10498	146.9
[M]-	218.10608	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe