CID 10434734

Chembl378322

Structural Information

Molecular Formula
C22H19BrN4OS
SMILES
CC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=CC=CC=C4Br)C
InChI
InChI=1S/C22H19BrN4OS/c1-14-11-12-20(17-8-4-3-7-16(14)17)27-15(2)25-26-22(27)29-13-21(28)24-19-10-6-5-9-18(19)23/h3-12H,13H2,1-2H3,(H,24,28)
InChIKey
UYMUKYUFMXAXII-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

466.0463 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.05358 193.9
[M+Na]+ 489.03552 207.1
[M-H]- 465.03902 204.2
[M+NH4]+ 484.08012 206.0
[M+K]+ 505.00946 192.6
[M+H-H2O]+ 449.04356 191.4
[M+HCOO]- 511.04450 208.6
[M+CH3COO]- 525.06015 205.7
[M+Na-2H]- 487.02097 196.8
[M]+ 466.04575 217.6
[M]- 466.04685 217.6
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

patents stripe