CID 16073601

Chembl378701

Structural Information

Molecular Formula
C20H21BrN4OS
SMILES
CCC1=NN=C(N1C2=CC=C(C=C2)C)SCC(=O)NC3=C(C=C(C=C3)C)Br
InChI
InChI=1S/C20H21BrN4OS/c1-4-18-23-24-20(25(18)15-8-5-13(2)6-9-15)27-12-19(26)22-17-10-7-14(3)11-16(17)21/h5-11H,4,12H2,1-3H3,(H,22,26)
InChIKey
YELSKBGYYQUHJW-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[5-ethyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.06195 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.06923 188.0
[M+Na]+ 467.05117 200.2
[M-H]- 443.05467 197.4
[M+NH4]+ 462.09577 200.3
[M+K]+ 483.02511 185.8
[M+H-H2O]+ 427.05921 185.3
[M+HCOO]- 489.06015 202.4
[M+CH3COO]- 503.07580 199.9
[M+Na-2H]- 465.03662 188.2
[M]+ 444.06140 211.0
[M]- 444.06250 211.0
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.