CID 16073603

Chembl213131

Structural Information

Molecular Formula
C21H23BrN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)C(C)C
InChI
InChI=1S/C21H23BrN4OS/c1-13(2)20-24-25-21(26(20)16-8-5-14(3)6-9-16)28-12-19(27)23-18-10-7-15(4)11-17(18)22/h5-11,13H,12H2,1-4H3,(H,23,27)
InChIKey
JYYGETHFSFXWNG-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.0776 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.08488 192.2
[M+Na]+ 481.06682 203.6
[M-H]- 457.07032 201.5
[M+NH4]+ 476.11142 203.8
[M+K]+ 497.04076 189.5
[M+H-H2O]+ 441.07486 189.5
[M+HCOO]- 503.07580 205.2
[M+CH3COO]- 517.09145 230.0
[M+Na-2H]- 479.05227 191.1
[M]+ 458.07705 215.0
[M]- 458.07815 215.0
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.