CID 122163200

Methyl 2-(chlorosulfonyl)-5-cyanobenzoate

Structural Information

Molecular Formula

C₉H₆ClNO₄S

SMILES

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

InChI

InChI=1S/C9H6ClNO4S/c1-15-9(12)7-4-6(5-11)2-3-8(7)16(10,13)14/h2-4H,1H3

InChIKey

HVXSDFKNJRABFA-UHFFFAOYSA-N

Compound name

methyl 2-chlorosulfonyl-5-cyanobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 258.9706 Da
Monoisotopic Mass: 2.2
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]+	259.97788	157.7
[M+Na]+	281.95982	170.1
[M-H]-	257.96332	162.7
[M+NH4]+	277.00442	174.5
[M+K]+	297.93376	166.4
[M+H-H2O]+	241.96786	147.0
[M+HCOO]-	303.96880	168.6
[M+CH3COO]-	317.98445	200.0
[M+Na-2H]-	279.94527	160.2
[M]+	258.97005	159.1
[M]-	258.97115	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe