CID 732054

5-[(4-nitrobenzyl)sulfanyl]-4h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C9H9N5O2S
SMILES
C1=CC(=CC=C1CSC2=NNC(=N2)N)[N+](=O)[O-]
InChI
InChI=1S/C9H9N5O2S/c10-8-11-9(13-12-8)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKey
DEJVQZGMBZKGIR-UHFFFAOYSA-N
Compound name
3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

251.0477 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.054976 148.3
[M+Na]+ 274.036918 156.1
[M-H]- 250.040424 150.4
[M+NH4]+ 269.081523 161.7
[M+K]+ 290.010858 147.0
[M+H-H2O]+ 234.044960 144.5
[M+HCOO]- 296.045901 166.2
[M+CH3COO]- 310.061551 184.0
[M+Na-2H]- 272.022366 153.5
[M]+ 251.04715142 145.4
[M]- 251.04824858 145.4
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