CID 1268102

Dtxsid401254854

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

C1C=CCC(=C1)[C@H](C(=O)O)N

InChI

InChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1

InChIKey

JBJJTCGQCRGNOL-SSDOTTSWSA-N

Compound name

(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 480
Patents: 153.07898 Da
Monoisotopic Mass: -1.9
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]+	154.086256	132.1
[M+Na]+	176.068198	137.3
[M-H]-	152.071704	133.6
[M+NH4]+	171.112803	151.5
[M+K]+	192.042138	136.0
[M+H-H2O]+	136.076240	126.5
[M+HCOO]-	198.077181	153.1
[M+CH3COO]-	212.092831	175.1
[M+Na-2H]-	174.053646	136.0
[M]+	153.07843142	127.4
[M]-	153.07952858	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe