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 203.0
[M+Na]+ 550.99148 215.2
[M-H]- 526.99498 215.0
[M+NH4]+ 546.03608 212.2
[M+K]+ 566.96542 200.3
[M+H-H2O]+ 510.99952 199.9
[M+HCOO]- 573.00046 213.4
[M+CH3COO]- 587.01611 213.8
[M+Na-2H]- 548.97693 204.0
[M]+ 528.00171 227.6
[M]- 528.00281 227.6
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.