CID 5287467

2-chloro-5-(3-chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3h-imidazol-4-yl)- methoxymethyl]-nicotinonitrile

Structural Information

Molecular Formula
C25H17Cl2N5O
SMILES
CN1C=NC=C1[C@@H](C2=CC=C(C=C2)C#N)OCC3=C(C=C(C(=N3)Cl)C#N)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1
InChIKey
JVWHVGIRXILXMU-XMMPIXPASA-N
Compound name
2-chloro-5-(3-chlorophenyl)-6-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.08102 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.08830 204.3
[M+Na]+ 496.07024 215.5
[M-H]- 472.07374 206.3
[M+NH4]+ 491.11484 207.5
[M+K]+ 512.04418 204.2
[M+H-H2O]+ 456.07828 184.0
[M+HCOO]- 518.07922 206.2
[M+CH3COO]- 532.09487 207.2
[M+Na-2H]- 494.05569 200.0
[M]+ 473.08047 198.8
[M]- 473.08157 198.8
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.