CID 3086137

1h-tetrazole, 5-(((3,5-dinitrophenyl)methyl)thio)-1-phenyl-

Structural Information

Molecular Formula
C14H10N6O4S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H10N6O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKey
GLYYPVZSSUURQB-UHFFFAOYSA-N
Compound name
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

358.04843 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05571 177.6
[M+Na]+ 381.03765 183.1
[M-H]- 357.04115 183.4
[M+NH4]+ 376.08225 184.4
[M+K]+ 397.01159 169.7
[M+H-H2O]+ 341.04569 175.4
[M+HCOO]- 403.04663 194.8
[M+CH3COO]- 417.06228 200.0
[M+Na-2H]- 379.02310 185.4
[M]+ 358.04788 175.0
[M]- 358.04898 175.0
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