CID 302339

Nsc186261

Structural Information

Molecular Formula
C14H8N2O10S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)C(=O)O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H8N2O10S/c17-13(18)9-3-1-7(5-11(9)15(21)22)27(25,26)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)
InChIKey
OVZZXSOYKIKFFW-UHFFFAOYSA-N
Compound name
4-(4-carboxy-3-nitrophenyl)sulfonyl-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.98996 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.99724 178.9
[M+Na]+ 418.97918 181.8
[M-H]- 394.98268 182.9
[M+NH4]+ 414.02378 181.6
[M+K]+ 434.95312 170.9
[M+H-H2O]+ 378.98722 179.5
[M+HCOO]- 440.98816 193.9
[M+CH3COO]- 455.00381 199.1
[M+Na-2H]- 416.96463 185.9
[M]+ 395.98941 176.9
[M]- 395.99051 176.9
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.