CID 464707

173908-12-8

Structural Information

Molecular Formula
C12H10N2O5S
SMILES
CC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O5S/c1-9(15)10-6-4-8-13(10)20(18,19)12-7-3-2-5-11(12)14(16)17/h2-8H,1H3
InChIKey
JFVAYFMVEJXXAS-UHFFFAOYSA-N
Compound name
1-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

294.03104 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.03832 163.0
[M+Na]+ 317.02026 170.7
[M-H]- 293.02376 169.5
[M+NH4]+ 312.06486 178.0
[M+K]+ 332.99420 163.6
[M+H-H2O]+ 277.02830 160.6
[M+HCOO]- 339.02924 181.8
[M+CH3COO]- 353.04489 190.3
[M+Na-2H]- 315.00571 167.6
[M]+ 294.03049 164.5
[M]- 294.03159 164.5
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

No patent data available for this compound.