CID 44571565

Chembl521277

Structural Information

Molecular Formula
C23H15Cl4FN4O
SMILES
C1=CC(=CC=C1CNC(=O)CN2N=C(C(=N2)C3=C(C=C(C=C3)Cl)Cl)C4=C(C=C(C=C4)Cl)Cl)F
InChI
InChI=1S/C23H15Cl4FN4O/c24-14-3-7-17(19(26)9-14)22-23(18-8-4-15(25)10-20(18)27)31-32(30-22)12-21(33)29-11-13-1-5-16(28)6-2-13/h1-10H,11-12H2,(H,29,33)
InChIKey
MDVQABZPIQBGMA-UHFFFAOYSA-N
Compound name
2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

521.9984 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.00568 214.3
[M+Na]+ 544.98762 224.4
[M-H]- 520.99112 218.2
[M+NH4]+ 540.03222 219.3
[M+K]+ 560.96156 215.3
[M+H-H2O]+ 504.99566 201.7
[M+HCOO]- 566.99660 212.9
[M+CH3COO]- 581.01225 220.1
[M+Na-2H]- 542.97307 209.6
[M]+ 521.99785 218.2
[M]- 521.99895 218.2
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

patents stripe