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

18
Patents

358.0437 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05098 176.8
[M+Na]+ 381.03292 180.6
[M-H]- 357.03642 180.9
[M+NH4]+ 376.07752 185.1
[M+K]+ 397.00686 169.4
[M+H-H2O]+ 341.04096 177.4
[M+HCOO]- 403.04190 197.6
[M+CH3COO]- 417.05755 197.0
[M+Na-2H]- 379.01837 181.1
[M]+ 358.04315 173.4
[M]- 358.04425 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