CID 11661976

N-(2-nitrophenyl)-2-[1-(2-phenylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C21H16N6O3S
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H16N6O3S/c28-20(22-17-11-5-7-13-19(17)27(29)30)14-31-21-23-24-25-26(21)18-12-6-4-10-16(18)15-8-2-1-3-9-15/h1-13H,14H2,(H,22,28)
InChIKey
ARRCOKOJRNKTGF-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-[1-(2-phenylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.10046 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10774 195.8
[M+Na]+ 455.08968 201.0
[M-H]- 431.09318 204.1
[M+NH4]+ 450.13428 199.9
[M+K]+ 471.06362 189.7
[M+H-H2O]+ 415.09772 187.9
[M+HCOO]- 477.09866 212.1
[M+CH3COO]- 491.11431 220.3
[M+Na-2H]- 453.07513 200.6
[M]+ 432.09991 194.9
[M]- 432.10101 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.