CID 5275101

Acetamide, n-(2-chloro-4-cyanophenyl)-2-[[1-(1-naphthalenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C20H13ClN6OS
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#N)Cl
InChI
InChI=1S/C20H13ClN6OS/c21-16-10-13(11-22)8-9-17(16)23-19(28)12-29-20-24-25-26-27(20)18-7-3-5-14-4-1-2-6-15(14)18/h1-10H,12H2,(H,23,28)
InChIKey
ACKDXOXQNTYLJX-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.056 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.06328 200.3
[M+Na]+ 443.04522 213.0
[M-H]- 419.04872 203.7
[M+NH4]+ 438.08982 207.3
[M+K]+ 459.01916 202.8
[M+H-H2O]+ 403.05326 183.0
[M+HCOO]- 465.05420 207.8
[M+CH3COO]- 479.06985 207.3
[M+Na-2H]- 441.03067 201.3
[M]+ 420.05545 200.3
[M]- 420.05655 200.3
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.