CID 10480336

Chembl378755

Structural Information

Molecular Formula
C23H21BrN4OS
SMILES
CC1=CC(=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=CC=CC=C4Br)C)C
InChI
InChI=1S/C23H21BrN4OS/c1-14-12-15(2)22(18-9-5-4-8-17(14)18)28-16(3)26-27-23(28)30-13-21(29)25-20-11-7-6-10-19(20)24/h4-12H,13H2,1-3H3,(H,25,29)
InChIKey
CAZYIYRFWPLUPY-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[4-(2,4-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

10
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

patents stripe