CID 6868540

Mls000714582

Structural Information

Molecular Formula
C15H11N5O5
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=N/NC(=O)C3=NON=C3N
InChI
InChI=1S/C15H11N5O5/c16-13-12(19-25-20-13)14(21)18-17-7-10-4-5-11(24-10)8-2-1-3-9(6-8)15(22)23/h1-7H,(H2,16,20)(H,18,21)(H,22,23)/b17-7+
InChIKey
RTSHDBZRGVFGLX-REZTVBANSA-N
Compound name
3-[5-[(E)-[(4-amino-1,2,5-oxadiazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

341.07602 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08330 175.1
[M+Na]+ 364.06524 182.7
[M-H]- 340.06874 185.2
[M+NH4]+ 359.10984 184.9
[M+K]+ 380.03918 182.0
[M+H-H2O]+ 324.07328 165.8
[M+HCOO]- 386.07422 200.7
[M+CH3COO]- 400.08987 214.1
[M+Na-2H]- 362.05069 178.3
[M]+ 341.07547 178.8
[M]- 341.07657 178.8
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