CID 98173

2-phenylbutyryl chloride

Structural Information

Molecular Formula

C₁₀H₁₁ClO

SMILES

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

InChI

InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

InChIKey

QGXMHCMPIAYMGT-UHFFFAOYSA-N

Compound name

2-phenylbutanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 550
Patents: 182.04984 Da
Monoisotopic Mass: 3.3
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]+	183.057116	136.5
[M+Na]+	205.039058	144.1
[M-H]-	181.042564	139.9
[M+NH4]+	200.083663	157.2
[M+K]+	221.012998	140.7
[M+H-H2O]+	165.047100	131.8
[M+HCOO]-	227.048041	154.7
[M+CH3COO]-	241.063691	181.1
[M+Na-2H]-	203.024506	141.4
[M]+	182.04929142	138.3
[M]-	182.05038858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe