CID 313829

Nsc229494

Structural Information

Molecular Formula

C₉H₉NO₄S₂

SMILES

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

InChI

InChI=1S/C9H9NO4S2/c1-15(11,12)9(7-10)16(13,14)8-5-3-2-4-6-8/h2-6,9H,1H3

InChIKey

AEOQDPYDVGUUMY-UHFFFAOYSA-N

Compound name

2-(benzenesulfonyl)-2-methylsulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.9973 Da
Monoisotopic Mass: 0.5
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]+	260.00458	170.7
[M+Na]+	281.98652	180.7
[M-H]-	257.99002	174.8
[M+NH4]+	277.03112	186.0
[M+K]+	297.96046	177.6
[M+H-H2O]+	241.99456	158.6
[M+HCOO]-	303.99550	178.8
[M+CH3COO]-	318.01115	199.0
[M+Na-2H]-	279.97197	172.8
[M]+	258.99675	169.0
[M]-	258.99785	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe