CID 1890536

476484-48-7

Structural Information

Molecular Formula
C23H18BrClN4O2S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=CC=C4Br
InChI
InChI=1S/C23H18BrClN4O2S/c1-31-18-12-6-15(7-13-18)22-27-28-23(29(22)17-10-8-16(25)9-11-17)32-14-21(30)26-20-5-3-2-4-19(20)24/h2-13H,14H2,1H3,(H,26,30)
InChIKey
VHMBXVCXYZLYHH-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.00226 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.00954 206.6
[M+Na]+ 550.99148 213.4
[M+NH4]+ 546.03608 210.2
[M+K]+ 566.96542 210.4
[M-H]- 526.99498 211.6
[M+Na-2H]- 548.97693 213.4
[M]+ 528.00171 208.7
[M]- 528.00281 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.