CID 462528

[isoquinolyl-(4-(2,4-difluorobenzyloxy)phenyl)methyl]imidazole

Structural Information

Molecular Formula
C26H19F2N3O
SMILES
C1=CC=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)OCC4=C(C=C(C=C4)F)F)N5C=CN=C5
InChI
InChI=1S/C26H19F2N3O/c27-21-8-5-20(24(28)15-21)16-32-22-9-6-19(7-10-22)26(31-14-13-29-17-31)25-23-4-2-1-3-18(23)11-12-30-25/h1-15,17,26H,16H2
InChIKey
CVFWKSUHJXWSBA-UHFFFAOYSA-N
Compound name
1-[[4-[(2,4-difluorophenyl)methoxy]phenyl]-imidazol-1-ylmethyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.14963 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.15691 203.3
[M+Na]+ 450.13885 212.4
[M-H]- 426.14235 210.7
[M+NH4]+ 445.18345 210.6
[M+K]+ 466.11279 203.1
[M+H-H2O]+ 410.14689 188.3
[M+HCOO]- 472.14783 220.3
[M+CH3COO]- 486.16348 211.5
[M+Na-2H]- 448.12430 204.8
[M]+ 427.14908 203.5
[M]- 427.15018 203.5
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.