CID 3007606

107659-29-0

Structural Information

Molecular Formula
C17H11Cl4N3O2
SMILES
C1=CC(=C(C=C1Cl)Cl)C(=O)C(CN2C=NN=C2)(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C17H11Cl4N3O2/c18-10-1-3-12(14(20)5-10)16(25)17(26,7-24-8-22-23-9-24)13-4-2-11(19)6-15(13)21/h1-6,8-9,26H,7H2
InChIKey
FGSWJTGPFPEFJV-UHFFFAOYSA-N
Compound name
1,2-bis(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-4-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

428.96054 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.96782 190.1
[M+Na]+ 451.94976 199.5
[M-H]- 427.95326 191.6
[M+NH4]+ 446.99436 198.1
[M+K]+ 467.92370 192.3
[M+H-H2O]+ 411.95780 180.7
[M+HCOO]- 473.95874 186.8
[M+CH3COO]- 487.97439 197.2
[M+Na-2H]- 449.93521 188.8
[M]+ 428.95999 192.9
[M]- 428.96109 192.9
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