CID 71309292

Dtxsid20745820

Structural Information

Molecular Formula
C7H7ClO4S2
SMILES
CCO[13C](=O)[13C]1=C(C=CS1)S(=O)(=O)Cl
InChI
InChI=1S/C7H7ClO4S2/c1-2-12-7(9)6-5(3-4-13-6)14(8,10)11/h3-4H,2H2,1H3/i6+1,7+1
InChIKey
SHWWGFVYWZNBHA-AKZCFXPHSA-N
Compound name
ethyl 3-chlorosulfonyl(213C)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.95413 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.961406 151.7
[M+Na]+ 278.943348 161.9
[M-H]- 254.946854 156.3
[M+NH4]+ 273.987953 172.1
[M+K]+ 294.917288 157.7
[M+H-H2O]+ 238.951390 148.1
[M+HCOO]- 300.952331 161.0
[M+CH3COO]- 314.967981 185.1
[M+Na-2H]- 276.928796 152.0
[M]+ 255.95358142 159.1
[M]- 255.95467858 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.