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
2
Annotation Hits

0
References

118
Patents

217.00449 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.011766 138.8
[M+Na]+ 239.993708 147.3
[M-H]- 215.997214 142.1
[M+NH4]+ 235.038313 156.3
[M+K]+ 255.967648 140.6
[M+H-H2O]+ 200.001750 138.1
[M+HCOO]- 262.002691 157.7
[M+CH3COO]- 276.018341 174.4
[M+Na-2H]- 237.979156 145.8
[M]+ 217.00394142 139.5
[M]- 217.00503858 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