CID 45791184

1060817-61-9

Structural Information

Molecular Formula
C6H6ClNO3S2
SMILES
CNC(=O)C1=CC(=CS1)S(=O)(=O)Cl
InChI
InChI=1S/C6H6ClNO3S2/c1-8-6(9)5-2-4(3-12-5)13(7,10)11/h2-3H,1H3,(H,8,9)
InChIKey
IDELKMMSLSKSLV-UHFFFAOYSA-N
Compound name
5-(methylcarbamoyl)thiophene-3-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.94777 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.95505 148.2
[M+Na]+ 261.93699 158.0
[M-H]- 237.94049 152.6
[M+NH4]+ 256.98159 168.7
[M+K]+ 277.91093 153.2
[M+H-H2O]+ 221.94503 144.3
[M+HCOO]- 283.94597 158.2
[M+CH3COO]- 297.96162 184.8
[M+Na-2H]- 259.92244 149.2
[M]+ 238.94722 152.9
[M]- 238.94832 152.9
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.