CID 6477288

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

Structural Information

Molecular Formula
C9H7N3O3S2
SMILES
C=CCSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3S2/c1-2-5-16-9-11-10-8(17-9)6-3-4-7(15-6)12(13)14/h2-4H,1,5H2
InChIKey
AVQPCTWZEULUAM-UHFFFAOYSA-N
Compound name
2-(5-nitrofuran-2-yl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.9929 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.00018 155.5
[M+Na]+ 291.98212 166.3
[M-H]- 267.98562 162.2
[M+NH4]+ 287.02672 171.9
[M+K]+ 307.95606 158.9
[M+H-H2O]+ 251.99016 153.8
[M+HCOO]- 313.99110 172.1
[M+CH3COO]- 328.00675 185.9
[M+Na-2H]- 289.96757 157.8
[M]+ 268.99235 159.4
[M]- 268.99345 159.4
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.