CID 3072161

141079-07-4

Structural Information

Molecular Formula
C23H19Cl2N3O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=CC=C(C=C3)Cl)COC4=CC(=C(C=C4)Cl)C
InChI
InChI=1S/C23H19Cl2N3O/c1-15-3-9-19(10-4-15)28-22(14-29-20-11-12-21(25)16(2)13-20)26-27-23(28)17-5-7-18(24)8-6-17/h3-13H,14H2,1-2H3
InChIKey
OMEHJZPXXLTGQM-UHFFFAOYSA-N
Compound name
3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0905 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09778 201.4
[M+Na]+ 446.07972 212.6
[M-H]- 422.08322 209.7
[M+NH4]+ 441.12432 210.4
[M+K]+ 462.05366 203.3
[M+H-H2O]+ 406.08776 189.0
[M+HCOO]- 468.08870 211.7
[M+CH3COO]- 482.10435 210.7
[M+Na-2H]- 444.06517 200.2
[M]+ 423.08995 207.4
[M]- 423.09105 207.4
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.