CID 16073632

Chembl380063

Structural Information

Molecular Formula
C24H23BrN4OS
SMILES
CC1=C2C(=CC=C1)C=C(C(=C2N3C(=NN=C3SCC(=O)NC4=CC=CC=C4Br)C)C)C
InChI
InChI=1S/C24H23BrN4OS/c1-14-8-7-9-18-12-15(2)16(3)23(22(14)18)29-17(4)27-28-24(29)31-13-21(30)26-20-11-6-5-10-19(20)25/h5-12H,13H2,1-4H3,(H,26,30)
InChIKey
XSOKBRFZFIDCOA-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[5-methyl-4-(2,3,8-trimethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.0776 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.08488 203.6
[M+Na]+ 517.06682 217.3
[M-H]- 493.07032 214.2
[M+NH4]+ 512.11142 215.0
[M+K]+ 533.04076 202.4
[M+H-H2O]+ 477.07486 200.8
[M+HCOO]- 539.07580 217.4
[M+CH3COO]- 553.09145 215.0
[M+Na-2H]- 515.05227 204.0
[M]+ 494.07705 228.5
[M]- 494.07815 228.5
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.