CID 3749282

2-nitro-4-(pyrrolidine-1-sulfonyl)phenol

Structural Information

Molecular Formula
C10H12N2O5S
SMILES
C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O5S/c13-10-4-3-8(7-9(10)12(14)15)18(16,17)11-5-1-2-6-11/h3-4,7,13H,1-2,5-6H2
InChIKey
DOTJUZDQFHQQQX-UHFFFAOYSA-N
Compound name
2-nitro-4-pyrrolidin-1-ylsulfonylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

272.0467 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.053976 156.7
[M+Na]+ 295.035918 162.9
[M-H]- 271.039424 161.2
[M+NH4]+ 290.080523 171.9
[M+K]+ 311.009858 155.8
[M+H-H2O]+ 255.043960 154.9
[M+HCOO]- 317.044901 172.8
[M+CH3COO]- 331.060551 182.7
[M+Na-2H]- 293.021366 161.3
[M]+ 272.04615142 154.4
[M]- 272.04724858 154.4
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