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: 6
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]+	195.047426	147.8
[M+Na]+	217.029368	159.5
[M-H]-	193.032874	151.3
[M+NH4]+	212.073973	166.1
[M+K]+	233.003308	155.4
[M+H-H2O]+	177.037410	136.8
[M+HCOO]-	239.038351	160.8
[M+CH3COO]-	253.054001	188.0
[M+Na-2H]-	215.014816	150.7
[M]+	194.03960142	145.3
[M]-	194.04069858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe