CID 58019450

1202689-44-8

Structural Information

Molecular Formula
C16H10N2O8
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])/C=C/C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H10N2O8/c19-15(20)11-5-3-9(13(7-11)17(23)24)1-2-10-4-6-12(16(21)22)8-14(10)18(25)26/h1-8H,(H,19,20)(H,21,22)/b2-1+
InChIKey
LSIRFWJQXQJPKC-OWOJBTEDSA-N
Compound name
4-[(E)-2-(4-carboxy-2-nitrophenyl)ethenyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

358.0437 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.050976 176.8
[M+Na]+ 381.032918 180.6
[M-H]- 357.036424 180.9
[M+NH4]+ 376.077523 185.1
[M+K]+ 397.006858 169.4
[M+H-H2O]+ 341.040960 177.4
[M+HCOO]- 403.041901 197.6
[M+CH3COO]- 417.057551 197.0
[M+Na-2H]- 379.018366 181.1
[M]+ 358.04315142 173.4
[M]- 358.04424858 173.4
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