CID 3755375

750611-26-8

Structural Information

Molecular Formula

C₉H₉ClO₆S₂

SMILES

CC1=C(SC(=C1C(=O)OC)S(=O)(=O)Cl)C(=O)OC

InChI

InChI=1S/C9H9ClO6S2/c1-4-5(7(11)15-2)9(18(10,13)14)17-6(4)8(12)16-3/h1-3H3

InChIKey

YITRJBAARVGBBF-UHFFFAOYSA-N

Compound name

dimethyl 5-chlorosulfonyl-3-methylthiophene-2,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 311.9529 Da
Monoisotopic Mass: 2.4
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]+	312.96018	162.1
[M+Na]+	334.94212	172.1
[M-H]-	310.94562	167.0
[M+NH4]+	329.98672	180.2
[M+K]+	350.91606	168.6
[M+H-H2O]+	294.95016	158.8
[M+HCOO]-	356.95110	170.3
[M+CH3COO]-	370.96675	196.7
[M+Na-2H]-	332.92757	160.6
[M]+	311.95235	172.4
[M]-	311.95345	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe