CID 45026863

[4-(methylsulfonyl)-2-nitrophenyl]methanol

Structural Information

Molecular Formula
C8H9NO5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)CO)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO5S/c1-15(13,14)7-3-2-6(5-10)8(4-7)9(11)12/h2-4,10H,5H2,1H3
InChIKey
XDJPKTPTLIVLDS-UHFFFAOYSA-N
Compound name
(4-methylsulfonyl-2-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.02014 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.027416 143.5
[M+Na]+ 254.009358 151.5
[M-H]- 230.012864 146.6
[M+NH4]+ 249.053963 160.5
[M+K]+ 269.983298 144.7
[M+H-H2O]+ 214.017400 142.6
[M+HCOO]- 276.018341 162.0
[M+CH3COO]- 290.033991 177.4
[M+Na-2H]- 251.994806 150.0
[M]+ 231.01959142 144.6
[M]- 231.02068858 144.6
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.