CID 5273669

3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

Structural Information

Molecular Formula
C10H9N5O4S
SMILES
CN1C=NN=C1SCC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H9N5O4S/c1-13-6-11-12-10(13)20-5-7-2-3-8(14(16)17)4-9(7)15(18)19/h2-4,6H,5H2,1H3
InChIKey
DPUQGACLTMRKBK-UHFFFAOYSA-N
Compound name
3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.03754 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04482 163.2
[M+Na]+ 318.02676 170.0
[M-H]- 294.03026 167.3
[M+NH4]+ 313.07136 174.5
[M+K]+ 334.00070 158.2
[M+H-H2O]+ 278.03480 163.1
[M+HCOO]- 340.03574 181.8
[M+CH3COO]- 354.05139 189.3
[M+Na-2H]- 316.01221 169.9
[M]+ 295.03699 161.7
[M]- 295.03809 161.7
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.