CID 72942871

1039715-62-2

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₂S

SMILES

CC(C)(C#N)C1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C10H10ClNO2S/c1-10(2,7-12)8-3-5-9(6-4-8)15(11,13)14/h3-6H,1-2H3

InChIKey

VYGSXSHFKAPNTB-UHFFFAOYSA-N

Compound name

4-(2-cyanopropan-2-yl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 243.01208 Da
Monoisotopic Mass: 2.5
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]+	244.01936	160.8
[M+Na]+	266.00130	172.6
[M-H]-	242.00480	165.5
[M+NH4]+	261.04590	178.2
[M+K]+	281.97524	168.1
[M+H-H2O]+	226.00934	150.1
[M+HCOO]-	288.01028	170.3
[M+CH3COO]-	302.02593	199.0
[M+Na-2H]-	263.98675	164.4
[M]+	243.01153	160.3
[M]-	243.01263	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe