CID 616816

296272-93-0

Structural Information

Molecular Formula
C9H8N4O2S
SMILES
C1=CC(=CC=C1CSC2=NC=NN2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O2S/c14-13(15)8-3-1-7(2-4-8)5-16-9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12)
InChIKey
GAPVDAUIUSONCC-UHFFFAOYSA-N
Compound name
5-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

236.0368 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04408 146.2
[M+Na]+ 259.02602 154.2
[M-H]- 235.02952 148.6
[M+NH4]+ 254.07062 160.6
[M+K]+ 274.99996 145.7
[M+H-H2O]+ 219.03406 142.5
[M+HCOO]- 281.03500 163.8
[M+CH3COO]- 295.05065 178.9
[M+Na-2H]- 257.01147 152.0
[M]+ 236.03625 144.6
[M]- 236.03735 144.6
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

patents stripe