CID 3061973

80086-85-7

Structural Information

Molecular Formula
C8H12N6OS2
SMILES
CC1=NN=C(O1)SCCCSC2=NN=NN2C
InChI
InChI=1S/C8H12N6OS2/c1-6-9-11-8(15-6)17-5-3-4-16-7-10-12-13-14(7)2/h3-5H2,1-2H3
InChIKey
FDGHRMFPJSPQMK-UHFFFAOYSA-N
Compound name
2-methyl-5-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

272.0514 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05868 152.9
[M+Na]+ 295.04062 167.2
[M-H]- 271.04412 154.7
[M+NH4]+ 290.08522 165.7
[M+K]+ 311.01456 163.9
[M+H-H2O]+ 255.04866 145.8
[M+HCOO]- 317.04960 164.3
[M+CH3COO]- 331.06525 165.3
[M+Na-2H]- 293.02607 151.5
[M]+ 272.05085 161.6
[M]- 272.05195 161.6
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

patents stripe