CID 61205

Triafur

Structural Information

Molecular Formula
C6H4N4O3S
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)N
InChI
InChI=1S/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)
InChIKey
SXZZHGJWUBJKHH-UHFFFAOYSA-N
Compound name
5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

57
Patents

212.00041 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.00769 137.7
[M+Na]+ 234.98963 148.1
[M-H]- 210.99313 144.3
[M+NH4]+ 230.03423 155.4
[M+K]+ 250.96357 142.6
[M+H-H2O]+ 194.99767 135.4
[M+HCOO]- 256.99861 160.8
[M+CH3COO]- 271.01426 177.1
[M+Na-2H]- 232.97508 143.7
[M]+ 211.99986 139.3
[M]- 212.00096 139.3
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