CID 11517658

N-(6-bromo-2-pyridyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C17H17BrN6OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=NC(=CC=C3)Br)C
InChI
InChI=1S/C17H17BrN6OS/c1-10-7-11(2)16(12(3)8-10)24-17(21-22-23-24)26-9-15(25)20-14-6-4-5-13(18)19-14/h4-8H,9H2,1-3H3,(H,19,20,25)
InChIKey
BBPDTWRMHOZGDA-UHFFFAOYSA-N
Compound name
N-(6-bromopyridin-2-yl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0368 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.04408 179.6
[M+Na]+ 455.02602 193.2
[M-H]- 431.02952 187.2
[M+NH4]+ 450.07062 189.9
[M+K]+ 470.99996 178.8
[M+H-H2O]+ 415.03406 176.8
[M+HCOO]- 477.03500 192.6
[M+CH3COO]- 491.05065 191.5
[M+Na-2H]- 453.01147 181.5
[M]+ 432.03625 202.5
[M]- 432.03735 202.5
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.