CID 5273667

5-[3-(1h-1,2,4-triazol-3-ylsulfanylmethyl)phenyl]-1h-tetrazole

Structural Information

Molecular Formula
C10H9N7S
SMILES
C1=CC(=CC(=C1)C2=NNN=N2)CSC3=NC=NN3
InChI
InChI=1S/C10H9N7S/c1-2-7(5-18-10-11-6-12-15-10)4-8(3-1)9-13-16-17-14-9/h1-4,6H,5H2,(H,11,12,15)(H,13,14,16,17)
InChIKey
MUZALIAMKIZIBF-UHFFFAOYSA-N
Compound name
5-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.06403 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07131 152.3
[M+Na]+ 282.05325 164.6
[M-H]- 258.05675 152.6
[M+NH4]+ 277.09785 162.7
[M+K]+ 298.02719 157.7
[M+H-H2O]+ 242.06129 142.8
[M+HCOO]- 304.06223 165.7
[M+CH3COO]- 318.07788 163.0
[M+Na-2H]- 280.03870 154.5
[M]+ 259.06348 153.3
[M]- 259.06458 153.3
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

No patent data available for this compound.