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]+ 256.96141 151.7
[M+Na]+ 278.94335 161.9
[M-H]- 254.94685 156.3
[M+NH4]+ 273.98795 172.1
[M+K]+ 294.91729 157.7
[M+H-H2O]+ 238.95139 148.1
[M+HCOO]- 300.95233 161.0
[M+CH3COO]- 314.96798 185.1
[M+Na-2H]- 276.92880 152.0
[M]+ 255.95358 159.1
[M]- 255.95468 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.