CID 3072162

141079-08-5

Structural Information

Molecular Formula
C23H19ClFN3O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=CC=C(C=C3)F)COC4=CC(=C(C=C4)Cl)C
InChI
InChI=1S/C23H19ClFN3O/c1-15-3-9-19(10-4-15)28-22(14-29-20-11-12-21(24)16(2)13-20)26-27-23(28)17-5-7-18(25)8-6-17/h3-13H,14H2,1-2H3
InChIKey
RYERIKOGIBUHCL-UHFFFAOYSA-N
Compound name
3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.12006 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12734 198.3
[M+Na]+ 430.10928 209.4
[M-H]- 406.11278 206.4
[M+NH4]+ 425.15388 207.5
[M+K]+ 446.08322 200.3
[M+H-H2O]+ 390.11732 185.2
[M+HCOO]- 452.11826 212.9
[M+CH3COO]- 466.13391 208.0
[M+Na-2H]- 428.09473 197.4
[M]+ 407.11951 202.2
[M]- 407.12061 202.2
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.