CID 3066127

Pyridine, 3-(((2'-bromo(1,1'-biphenyl)-4-yl)methoxy)methyl)-, ethanedioate (1:1)

Structural Information

Molecular Formula
C19H16BrNO
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)COCC3=CN=CC=C3)Br
InChI
InChI=1S/C19H16BrNO/c20-19-6-2-1-5-18(19)17-9-7-15(8-10-17)13-22-14-16-4-3-11-21-12-16/h1-12H,13-14H2
InChIKey
ILBFLHWCUFGDTC-UHFFFAOYSA-N
Compound name
3-[[4-(2-bromophenyl)phenyl]methoxymethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

353.04153 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04881 175.3
[M+Na]+ 376.03075 185.3
[M-H]- 352.03425 185.5
[M+NH4]+ 371.07535 190.3
[M+K]+ 392.00469 172.6
[M+H-H2O]+ 336.03879 172.6
[M+HCOO]- 398.03973 195.6
[M+CH3COO]- 412.05538 188.1
[M+Na-2H]- 374.01620 182.3
[M]+ 353.04098 194.5
[M]- 353.04208 194.5
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

patents stripe