CID 16073623

Chembl211565

Structural Information

Molecular Formula
C22H19BrN4OS
SMILES
CC1=C(C2=CC=CC=C2C=C1)N3C(=NN=C3SCC(=O)NC4=CC=CC=C4Br)C
InChI
InChI=1S/C22H19BrN4OS/c1-14-11-12-16-7-3-4-8-17(16)21(14)27-15(2)25-26-22(27)29-13-20(28)24-19-10-6-5-9-18(19)23/h3-12H,13H2,1-2H3,(H,24,28)
InChIKey
GNPVDFOINGMVDP-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[5-methyl-4-(2-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.