CID 16073630

Chembl209950

Structural Information

Molecular Formula
C23H21BrN4OS
SMILES
CC1=CC2=C(C=CC(=C2C=C1)N3C(=NN=C3SCC(=O)NC4=CC=CC=C4Br)C)C
InChI
InChI=1S/C23H21BrN4OS/c1-14-8-10-17-18(12-14)15(2)9-11-21(17)28-16(3)26-27-23(28)30-13-22(29)25-20-7-5-4-6-19(20)24/h4-12H,13H2,1-3H3,(H,25,29)
InChIKey
YZRYYAKOPZJRCV-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[4-(4,6-dimethylnaphthalen-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

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.06923 198.8
[M+Na]+ 503.05117 212.3
[M-H]- 479.05467 209.3
[M+NH4]+ 498.09577 210.6
[M+K]+ 519.02511 197.5
[M+H-H2O]+ 463.05921 196.2
[M+HCOO]- 525.06015 213.1
[M+CH3COO]- 539.07580 210.4
[M+Na-2H]- 501.03662 200.5
[M]+ 480.06140 223.1
[M]- 480.06250 223.1
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.