CID 73941

4-(methylsulfonyl)-2-nitrophenol

Structural Information

Molecular Formula
C7H7NO5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChIKey
WPYHDEFQVGUCQZ-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

217.00449 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.01177 138.8
[M+Na]+ 239.99371 147.3
[M-H]- 215.99721 142.1
[M+NH4]+ 235.03831 156.3
[M+K]+ 255.96765 140.6
[M+H-H2O]+ 200.00175 138.1
[M+HCOO]- 262.00269 157.7
[M+CH3COO]- 276.01834 174.4
[M+Na-2H]- 237.97916 145.8
[M]+ 217.00394 139.5
[M]- 217.00504 139.5
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

patents stripe