CID 132398593

2172474-25-6

Structural Information

Molecular Formula

C₁₂H₉ClO₄S

SMILES

COC(=O)C1=CC2=C(C=C1)C=C(C=C2)S(=O)(=O)Cl

InChI

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

InChIKey

VDXXUEUZRKLPEM-UHFFFAOYSA-N

Compound name

methyl 6-chlorosulfonylnaphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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]+	284.998276	155.3
[M+Na]+	306.980218	166.0
[M-H]-	282.983724	160.9
[M+NH4]+	302.024823	173.9
[M+K]+	322.954158	161.7
[M+H-H2O]+	266.988260	150.8
[M+HCOO]-	328.989201	168.0
[M+CH3COO]-	343.004851	194.0
[M+Na-2H]-	304.965666	160.7
[M]+	283.99045142	162.8
[M]-	283.99154858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe