CID 2876978

N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

Structural Information

Molecular Formula
C15H12N6O3S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C15H12N6O3S/c22-14(16-12-8-4-5-9-13(12)21(23)24)10-25-15-17-18-19-20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,22)
InChIKey
BVIFGFYKILTURQ-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

356.06915 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07643 175.3
[M+Na]+ 379.05837 181.5
[M-H]- 355.06187 180.9
[M+NH4]+ 374.10297 183.1
[M+K]+ 395.03231 171.9
[M+H-H2O]+ 339.06641 169.0
[M+HCOO]- 401.06735 192.6
[M+CH3COO]- 415.08300 205.4
[M+Na-2H]- 377.04382 181.1
[M]+ 356.06860 174.8
[M]- 356.06970 174.8
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.