CID 139594611

Furoic acid analogue

Structural Information

Molecular Formula
C11H15N3O5S
SMILES
CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)C(=O)O
InChI
InChI=1S/C11H15N3O5S/c1-12-10(6-14(17)18)13-4-5-20-7-8-2-3-9(19-8)11(15)16/h2-3,6,12-13H,4-5,7H2,1H3,(H,15,16)/b10-6+
InChIKey
CSBKVBOESJZNHL-UXBLZVDNSA-N
Compound name
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

301.07324 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.080516 166.7
[M+Na]+ 324.062458 169.6
[M-H]- 300.065964 168.9
[M+NH4]+ 319.107063 179.8
[M+K]+ 340.036398 163.4
[M+H-H2O]+ 284.070500 163.8
[M+HCOO]- 346.071441 185.3
[M+CH3COO]- 360.087091 195.9
[M+Na-2H]- 322.047906 169.2
[M]+ 301.07269142 166.9
[M]- 301.07378858 166.9
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.