CID 2810453

1-(2-benzofuranyl)-2-[[1-(2,4,6-trimethylphenyl)-5-tetrazolyl]thio]ethanone

Structural Information

Molecular Formula
C20H18N4O2S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)C3=CC4=CC=CC=C4O3)C
InChI
InChI=1S/C20H18N4O2S/c1-12-8-13(2)19(14(3)9-12)24-20(21-22-23-24)27-11-16(25)18-10-15-6-4-5-7-17(15)26-18/h4-10H,11H2,1-3H3
InChIKey
ADPWJUQWAIHRON-UHFFFAOYSA-N
Compound name
1-(1-benzofuran-2-yl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

378.11505 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12233 190.2
[M+Na]+ 401.10427 203.1
[M-H]- 377.10777 198.8
[M+NH4]+ 396.14887 201.4
[M+K]+ 417.07821 197.8
[M+H-H2O]+ 361.11231 181.8
[M+HCOO]- 423.11325 205.6
[M+CH3COO]- 437.12890 201.5
[M+Na-2H]- 399.08972 188.0
[M]+ 378.11450 199.2
[M]- 378.11560 199.2
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.