CID 139665

1-methyl-4-(1-propynyl-sulphonyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

CC#CS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C10H10O2S/c1-3-8-13(11,12)10-6-4-9(2)5-7-10/h4-7H,1-2H3

InChIKey

VOSCFWYOCZJNQB-UHFFFAOYSA-N

Compound name

1-methyl-4-prop-1-ynylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 194.04015 Da
Monoisotopic Mass: 2.4
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]+	195.04743	147.8
[M+Na]+	217.02937	159.5
[M-H]-	193.03287	151.3
[M+NH4]+	212.07397	166.1
[M+K]+	233.00331	155.4
[M+H-H2O]+	177.03741	136.8
[M+HCOO]-	239.03835	160.8
[M+CH3COO]-	253.05400	188.0
[M+Na-2H]-	215.01482	150.7
[M]+	194.03960	145.3
[M]-	194.04070	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe