CID 11576675

Chembl383693

Structural Information

Molecular Formula
C19H19F2IN4O
SMILES
CN(CC1=CC(=CC=C1)I)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C19H19F2IN4O/c1-25(9-14-3-2-4-16(22)7-14)10-19(27,11-26-13-23-12-24-26)17-6-5-15(20)8-18(17)21/h2-8,12-13,27H,9-11H2,1H3
InChIKey
QKCADTVKNQTCPX-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[(3-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.05716 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.06444 193.2
[M+Na]+ 507.04638 193.3
[M-H]- 483.04988 189.4
[M+NH4]+ 502.09098 197.7
[M+K]+ 523.02032 193.4
[M+H-H2O]+ 467.05442 177.3
[M+HCOO]- 529.05536 205.2
[M+CH3COO]- 543.07101 226.4
[M+Na-2H]- 505.03183 183.7
[M]+ 484.05661 189.7
[M]- 484.05771 189.7
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

No patent data available for this compound.