CID 11539556

Acetamide, n-[5-(acetylamino)-2-chlorophenyl]-2-[[1-(2,4,6-trimethylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C20H21ClN6O2S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=CC(=C3)NC(=O)C)Cl)C
InChI
InChI=1S/C20H21ClN6O2S/c1-11-7-12(2)19(13(3)8-11)27-20(24-25-26-27)30-10-18(29)23-17-9-15(22-14(4)28)5-6-16(17)21/h5-9H,10H2,1-4H3,(H,22,28)(H,23,29)
InChIKey
SCZWNDZGPVWJER-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-chlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.11353 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12081 205.0
[M+Na]+ 467.10275 214.4
[M-H]- 443.10625 211.1
[M+NH4]+ 462.14735 212.0
[M+K]+ 483.07669 206.8
[M+H-H2O]+ 427.11079 195.1
[M+HCOO]- 489.11173 215.3
[M+CH3COO]- 503.12738 233.6
[M+Na-2H]- 465.08820 201.9
[M]+ 444.11298 211.7
[M]- 444.11408 211.7
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.