CID 262309

Nsc95762

Structural Information

Molecular Formula
C18H13NO5S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H13NO5S/c20-19(21)17-8-4-5-9-18(17)25(22,23)24-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H
InChIKey
DHVUUGGSLWTYLB-UHFFFAOYSA-N
Compound name
(4-phenylphenyl) 2-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.05145 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.05873 179.9
[M+Na]+ 378.04067 186.0
[M-H]- 354.04417 189.7
[M+NH4]+ 373.08527 191.1
[M+K]+ 394.01461 177.2
[M+H-H2O]+ 338.04871 175.0
[M+HCOO]- 400.04965 199.2
[M+CH3COO]- 414.06530 202.4
[M+Na-2H]- 376.02612 186.9
[M]+ 355.05090 180.8
[M]- 355.05200 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.