CID 16226724

5-(2,2,2-trichloroacetyl)-1h-pyrrole-3-sulfonyl chloride

Structural Information

Molecular Formula
C6H3Cl4NO3S
SMILES
C1=C(NC=C1S(=O)(=O)Cl)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C6H3Cl4NO3S/c7-6(8,9)5(12)4-1-3(2-11-4)15(10,13)14/h1-2,11H
InChIKey
NDTJKEDRRPZTGJ-UHFFFAOYSA-N
Compound name
5-(2,2,2-trichloroacetyl)-1H-pyrrole-3-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

308.85876 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.86604 159.5
[M+Na]+ 331.84798 169.1
[M-H]- 307.85148 159.3
[M+NH4]+ 326.89258 175.3
[M+K]+ 347.82192 163.6
[M+H-H2O]+ 291.85602 157.3
[M+HCOO]- 353.85696 154.4
[M+CH3COO]- 367.87261 192.1
[M+Na-2H]- 329.83343 159.4
[M]+ 308.85821 161.5
[M]- 308.85931 161.5
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

patents stripe