CID 14973491

141952-09-2

Structural Information

Molecular Formula

C₁₂H₉ClO₄S

SMILES

COC(=O)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl

InChI

InChI=1S/C12H9ClO4S/c1-17-12(14)10-6-2-5-9-8(10)4-3-7-11(9)18(13,15)16/h2-7H,1H3

InChIKey

CNFVMBKEYPEFQX-UHFFFAOYSA-N

Compound name

methyl 5-chlorosulfonylnaphthalene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 283.991 Da
Monoisotopic Mass: 3.0
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]+	284.99828	155.3
[M+Na]+	306.98022	166.0
[M-H]-	282.98372	160.9
[M+NH4]+	302.02482	173.9
[M+K]+	322.95416	161.7
[M+H-H2O]+	266.98826	150.8
[M+HCOO]-	328.98920	168.0
[M+CH3COO]-	343.00485	194.0
[M+Na-2H]-	304.96567	160.7
[M]+	283.99045	162.8
[M]-	283.99155	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe