CID 237347

7149-20-4

Structural Information

Molecular Formula
C12H8N2O8S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)O)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C12H8N2O8S/c15-11-3-1-7(5-9(11)13(17)18)23(21,22)8-2-4-12(16)10(6-8)14(19)20/h1-6,15-16H
InChIKey
VKCVEIUNYZTNAK-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-3-nitrophenyl)sulfonyl-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

340.00012 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00740 168.3
[M+Na]+ 362.98934 173.2
[M-H]- 338.99284 172.8
[M+NH4]+ 358.03394 177.7
[M+K]+ 378.96328 161.2
[M+H-H2O]+ 322.99738 169.3
[M+HCOO]- 384.99832 185.3
[M+CH3COO]- 399.01397 189.6
[M+Na-2H]- 360.97479 176.8
[M]+ 339.99957 165.8
[M]- 340.00067 165.8
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

patents stripe