CID 3002067

2-ethylsulfanyl-5-(5-nitro-2-furyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C8H7N3O3S2
SMILES
CCSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O3S2/c1-2-15-8-10-9-7(16-8)5-3-4-6(14-5)11(12)13/h3-4H,2H2,1H3
InChIKey
LFPGHVHPCORBSN-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.9929 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.00018 150.9
[M+Na]+ 279.98212 161.9
[M-H]- 255.98562 157.7
[M+NH4]+ 275.02672 167.8
[M+K]+ 295.95606 155.3
[M+H-H2O]+ 239.99016 149.3
[M+HCOO]- 301.99110 167.7
[M+CH3COO]- 316.00675 183.9
[M+Na-2H]- 277.96757 153.7
[M]+ 256.99235 155.2
[M]- 256.99345 155.2
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.