CID 676728

4-methyl-3-[(2-nitrobenzyl)thio]-4h-1,2,4-triazole

Structural Information

Molecular Formula
C10H10N4O2S
SMILES
CN1C=NN=C1SCC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C10H10N4O2S/c1-13-7-11-12-10(13)17-6-8-4-2-3-5-9(8)14(15)16/h2-5,7H,6H2,1H3
InChIKey
WBLWFZNICSSJMF-UHFFFAOYSA-N
Compound name
4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

250.05244 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.059716 151.7
[M+Na]+ 273.041658 160.5
[M-H]- 249.045164 155.6
[M+NH4]+ 268.086263 166.5
[M+K]+ 289.015598 152.7
[M+H-H2O]+ 233.049700 147.7
[M+HCOO]- 295.050641 170.3
[M+CH3COO]- 309.066291 185.7
[M+Na-2H]- 271.027106 156.5
[M]+ 250.05189142 152.6
[M]- 250.05298858 152.6
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.