CID 16074100

2-(2,4-difluorophenyl)-1-[methyl-[(2,3,4-trichlorophenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C19H17Cl3F2N4O
SMILES
CN(CC1=C(C(=C(C=C1)Cl)Cl)Cl)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C19H17Cl3F2N4O/c1-27(7-12-2-5-15(20)18(22)17(12)21)8-19(29,9-28-11-25-10-26-28)14-4-3-13(23)6-16(14)24/h2-6,10-11,29H,7-9H2,1H3
InChIKey
RYSKMGGXSWSGGQ-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[methyl-[(2,3,4-trichlorophenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.0436 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.05088 200.1
[M+Na]+ 483.03282 209.9
[M-H]- 459.03632 201.9
[M+NH4]+ 478.07742 207.8
[M+K]+ 499.00676 201.6
[M+H-H2O]+ 443.04086 188.2
[M+HCOO]- 505.04180 201.9
[M+CH3COO]- 519.05745 231.2
[M+Na-2H]- 481.01827 198.4
[M]+ 460.04305 203.8
[M]- 460.04415 203.8
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

No patent data available for this compound.