CID 4246323

3-nitro-4-phenoxybenzenesulfonic acid

Structural Information

Molecular Formula
C12H9NO6S
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO6S/c14-13(15)11-8-10(20(16,17)18)6-7-12(11)19-9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
InChIKey
ZQKRJTCHECFQOC-UHFFFAOYSA-N
Compound name
3-nitro-4-phenoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

295.01505 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.02233 157.2
[M+Na]+ 318.00427 170.2
[M+NH4]+ 313.04887 163.7
[M+K]+ 333.97821 166.5
[M-H]- 294.00777 160.3
[M+Na-2H]- 315.98972 164.6
[M]+ 295.01450 160.2
[M]- 295.01560 160.2
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