CID 706406

2-acetyl-1-(phenylsulfonyl)pyrrole

Structural Information

Molecular Formula
C12H11NO3S
SMILES
CC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H11NO3S/c1-10(14)12-8-5-9-13(12)17(15,16)11-6-3-2-4-7-11/h2-9H,1H3
InChIKey
HJDMXZKPGSYRAE-UHFFFAOYSA-N
Compound name
1-[1-(benzenesulfonyl)pyrrol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

25
Patents

249.04596 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05324 154.0
[M+Na]+ 272.03518 163.5
[M-H]- 248.03868 160.4
[M+NH4]+ 267.07978 172.2
[M+K]+ 288.00912 160.2
[M+H-H2O]+ 232.04322 147.6
[M+HCOO]- 294.04416 172.2
[M+CH3COO]- 308.05981 188.3
[M+Na-2H]- 270.02063 156.5
[M]+ 249.04541 157.6
[M]- 249.04651 157.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe