CID 2817424

{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid

Structural Information

Molecular Formula
C8H5N3O6S
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)SCC(=O)O
InChI
InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)
InChIKey
ITBNJCVIFHSKRL-UHFFFAOYSA-N
Compound name
2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

270.9899 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.99718 153.3
[M+Na]+ 293.97912 162.4
[M-H]- 269.98262 159.5
[M+NH4]+ 289.02372 166.6
[M+K]+ 309.95306 158.4
[M+H-H2O]+ 253.98716 151.5
[M+HCOO]- 315.98810 172.7
[M+CH3COO]- 330.00375 182.9
[M+Na-2H]- 291.96457 158.3
[M]+ 270.98935 158.4
[M]- 270.99045 158.4
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

patents stripe