CID 257515

Nsc85597

Structural Information

Molecular Formula
C16H12N2O12S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)OCC(=O)O)[N+](=O)[O-])[N+](=O)[O-])OCC(=O)O
InChI
InChI=1S/C16H12N2O12S/c19-15(20)7-29-13-3-1-9(5-11(13)17(23)24)31(27,28)10-2-4-14(30-8-16(21)22)12(6-10)18(25)26/h1-6H,7-8H2,(H,19,20)(H,21,22)
InChIKey
SKTYKMNGWQLCHF-UHFFFAOYSA-N
Compound name
2-[4-[4-(carboxymethoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.0111 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.01838 185.4
[M+Na]+ 479.00032 191.2
[M-H]- 455.00382 190.8
[M+NH4]+ 474.04492 194.5
[M+K]+ 494.97426 184.1
[M+H-H2O]+ 439.00836 192.3
[M+HCOO]- 501.00930 203.9
[M+CH3COO]- 515.02495 209.3
[M+Na-2H]- 476.98577 200.2
[M]+ 456.01055 179.8
[M]- 456.01165 179.8
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.