CID 5273657

3-(2-nitro-benzylsulfanyl)-4h-[1,2,4]triazole

Structural Information

Molecular Formula
C9H8N4O2S
SMILES
C1=CC=C(C(=C1)CSC2=NC=NN2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O2S/c14-13(15)8-4-2-1-3-7(8)5-16-9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12)
InChIKey
CZGLFUJFPSSMHM-UHFFFAOYSA-N
Compound name
5-[(2-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.