CID 626552

[5-chloro-2-(3-methyl-4h-1,2,4-triazol-4-yl)phenyl](2-chlorophenyl)methanone

Structural Information

Molecular Formula
C16H11Cl2N3O
SMILES
CC1=NN=CN1C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C16H11Cl2N3O/c1-10-20-19-9-21(10)15-7-6-11(17)8-13(15)16(22)12-4-2-3-5-14(12)18/h2-9H,1H3
InChIKey
MPEDDLDWEDSQOT-UHFFFAOYSA-N
Compound name
[5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]-(2-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

331.02792 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.035196 172.5
[M+Na]+ 354.017138 183.9
[M-H]- 330.020644 178.1
[M+NH4]+ 349.061743 185.2
[M+K]+ 369.991078 176.3
[M+H-H2O]+ 314.025180 162.5
[M+HCOO]- 376.026121 183.5
[M+CH3COO]- 390.041771 183.5
[M+Na-2H]- 352.002586 173.5
[M]+ 331.02737142 176.7
[M]- 331.02846858 176.7
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