CID 12574631

3-phenylpropane-1-sulfonyl chloride

Structural Information

Molecular Formula

C₉H₁₁ClO₂S

SMILES

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

InChI

InChI=1S/C9H11ClO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChIKey

DUWPDKKXSBXWLY-UHFFFAOYSA-N

Compound name

3-phenylpropane-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 218.01683 Da
Monoisotopic Mass: 3.1
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]+	219.02411	145.2
[M+Na]+	241.00605	158.1
[M+NH4]+	236.05065	154.0
[M+K]+	256.97999	149.1
[M-H]-	217.00955	146.7
[M+Na-2H]-	238.99150	151.8
[M]+	218.01628	148.3
[M]-	218.01738	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe