CID 6451657

40849-48-7

Structural Information

Molecular Formula

C₈H₁₀ClNO

SMILES

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

InChI

InChI=1S/C8H10ClNO/c9-8(11)7(10)6-4-2-1-3-5-6/h1-2,5,7H,3-4,10H2/t7-/m1/s1

InChIKey

DQHZQFDDGPDMJT-SSDOTTSWSA-N

Compound name

(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 171.04509 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]+	172.052366	134.6
[M+Na]+	194.034308	141.1
[M-H]-	170.037814	137.4
[M+NH4]+	189.078913	155.0
[M+K]+	210.008248	138.0
[M+H-H2O]+	154.042350	129.9
[M+HCOO]-	216.043291	152.4
[M+CH3COO]-	230.058941	179.5
[M+Na-2H]-	192.019756	138.6
[M]+	171.04454142	132.5
[M]-	171.04563858	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.