CID 86812179

5-(trifluoromethyl)-1h-pyrrole-3-sulfonyl chloride

Structural Information

Molecular Formula
C5H3ClF3NO2S
SMILES
C1=C(NC=C1S(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C5H3ClF3NO2S/c6-13(11,12)3-1-4(10-2-3)5(7,8)9/h1-2,10H
InChIKey
CTQQTTGHSLGKOX-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-pyrrole-3-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.95251 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.95979 138.2
[M+Na]+ 255.94173 149.7
[M-H]- 231.94523 136.4
[M+NH4]+ 250.98633 157.4
[M+K]+ 271.91567 144.8
[M+H-H2O]+ 215.94977 131.9
[M+HCOO]- 277.95071 146.7
[M+CH3COO]- 291.96636 178.9
[M+Na-2H]- 253.92718 141.1
[M]+ 232.95196 137.2
[M]- 232.95306 137.2
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