CID 170561

Ethanol, 2-[(3-nitrophenyl)sulfonyl]-

Structural Information

Molecular Formula
C8H9NO5S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCO)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2
InChIKey
VMORQDKKMBAQPJ-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)sulfonylethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

81
Patents

231.02014 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.027416 144.3
[M+Na]+ 254.009358 151.5
[M-H]- 230.012864 147.1
[M+NH4]+ 249.053963 161.0
[M+K]+ 269.983298 144.6
[M+H-H2O]+ 214.017400 143.2
[M+HCOO]- 276.018341 162.9
[M+CH3COO]- 290.033991 176.3
[M+Na-2H]- 251.994806 151.3
[M]+ 231.01959142 145.0
[M]- 231.02068858 145.0
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