CID 5747965

1,2-benzenediol, 5-(methylsulfonyl)-3-nitro-

Structural Information

Molecular Formula
C7H7NO6S
SMILES
CS(=O)(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO6S/c1-15(13,14)4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3
InChIKey
LRINMBOHZZPHOG-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-3-nitrobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.9994 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.00668 141.0
[M+Na]+ 255.98862 149.5
[M-H]- 231.99212 143.1
[M+NH4]+ 251.03322 157.2
[M+K]+ 271.96256 142.5
[M+H-H2O]+ 215.99666 140.4
[M+HCOO]- 277.99760 158.4
[M+CH3COO]- 292.01325 175.2
[M+Na-2H]- 253.97407 147.3
[M]+ 232.99885 141.6
[M]- 232.99995 141.6
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

patents stripe