CID 16073624

Chembl214231

Structural Information

Molecular Formula
C23H21BrN4OS
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=CC=CC=C4Br)C
InChI
InChI=1S/C23H21BrN4OS/c1-3-16-12-13-21(18-9-5-4-8-17(16)18)28-15(2)26-27-23(28)30-14-22(29)25-20-11-7-6-10-19(20)24/h4-13H,3,14H2,1-2H3,(H,25,29)
InChIKey
YKMPGYBUSHZYOR-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[4-(4-ethylnaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.06195 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.06923 198.1
[M+Na]+ 503.05117 210.8
[M-H]- 479.05467 208.2
[M+NH4]+ 498.09577 209.6
[M+K]+ 519.02511 196.1
[M+H-H2O]+ 463.05921 195.3
[M+HCOO]- 525.06015 212.5
[M+CH3COO]- 539.07580 209.4
[M+Na-2H]- 501.03662 200.5
[M]+ 480.06140 222.0
[M]- 480.06250 222.0
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.