CID 1417116

477330-01-1

Structural Information

Molecular Formula
C21H14BrCl2N5OS
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)NC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C21H14BrCl2N5OS/c22-14-3-5-18(6-4-14)29-20(13-2-1-7-25-11-13)27-28-21(29)31-12-19(30)26-17-9-15(23)8-16(24)10-17/h1-11H,12H2,(H,26,30)
InChIKey
DBBHPNUKIAOYRJ-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.94794 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.95522 196.0
[M+Na]+ 555.93716 209.7
[M-H]- 531.94066 206.4
[M+NH4]+ 550.98176 204.5
[M+K]+ 571.91110 193.9
[M+H-H2O]+ 515.94520 193.0
[M+HCOO]- 577.94614 200.9
[M+CH3COO]- 591.96179 206.7
[M+Na-2H]- 553.92261 197.6
[M]+ 532.94739 220.1
[M]- 532.94849 220.1
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.