CID 2831614

464154-25-4

Structural Information

Molecular Formula

C₁₀H₁₂ClNO

SMILES

CCC(C(=O)C1=CC=C(C=C1)Cl)N

InChI

InChI=1S/C10H12ClNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3

InChIKey

PDNICASLNUMGMR-UHFFFAOYSA-N

Compound name

2-amino-1-(4-chlorophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 197.06075 Da
Monoisotopic Mass: 2.3
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]+	198.068026	141.7
[M+Na]+	220.049968	149.4
[M-H]-	196.053474	144.9
[M+NH4]+	215.094573	161.4
[M+K]+	236.023908	145.6
[M+H-H2O]+	180.058010	136.8
[M+HCOO]-	242.058951	160.3
[M+CH3COO]-	256.074601	186.3
[M+Na-2H]-	218.035416	144.9
[M]+	197.06020142	142.1
[M]-	197.06129858	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe