CID 14700201

129949-97-9

Structural Information

Molecular Formula

C₈H₅ClO₄S₃

SMILES

COC(=O)C1=CC2=C(S1)SC(=C2)S(=O)(=O)Cl

InChI

InChI=1S/C8H5ClO4S3/c1-13-7(10)5-2-4-3-6(16(9,11)12)15-8(4)14-5/h2-3H,1H3

InChIKey

XZFRMRQFVOPBHA-UHFFFAOYSA-N

Compound name

methyl 5-chlorosulfonylthieno[2,3-b]thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 295.90384 Da
Monoisotopic Mass: 3.5
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]+	296.91112	165.8
[M+Na]+	318.89306	178.8
[M-H]-	294.89656	171.7
[M+NH4]+	313.93766	187.5
[M+K]+	334.86700	173.4
[M+H-H2O]+	278.90110	164.2
[M+HCOO]-	340.90204	171.3
[M+CH3COO]-	354.91769	192.2
[M+Na-2H]-	316.87851	166.3
[M]+	295.90329	175.1
[M]-	295.90439	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe