CID 4565178

135204-19-2

Structural Information

Molecular Formula

C₁₀H₇ClO₄S

SMILES

C1=CC=C2C(=C1)C=C(S2(=O)=O)COC(=O)Cl

InChI

InChI=1S/C10H7ClO4S/c11-10(12)15-6-8-5-7-3-1-2-4-9(7)16(8,13)14/h1-5H,6H2

InChIKey

ZYXGPSYADVTJGF-UHFFFAOYSA-N

Compound name

(1,1-dioxo-1-benzothiophen-2-yl)methyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 257.97537 Da
Monoisotopic Mass: 2.1
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]+	258.98265	148.9
[M+Na]+	280.96459	161.2
[M-H]-	256.96809	154.9
[M+NH4]+	276.00919	172.5
[M+K]+	296.93853	157.0
[M+H-H2O]+	240.97263	145.9
[M+HCOO]-	302.97357	164.6
[M+CH3COO]-	316.98922	187.1
[M+Na-2H]-	278.95004	153.3
[M]+	257.97482	157.4
[M]-	257.97592	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe