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
1
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]+ 302.08052 165.9
[M+Na]+ 324.06246 171.6
[M+NH4]+ 319.10706 170.3
[M+K]+ 340.03640 171.6
[M-H]- 300.06596 167.4
[M+Na-2H]- 322.04791 166.3
[M]+ 301.07269 166.8
[M]- 301.07379 166.8
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

No patent data available for this compound.