CID 19024170

21386-33-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

231.02014 Da
Monoisotopic Mass

0.3
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

No literature data available for this compound.

Patent stripe

patents stripe