CID 156252971

3-fluoro-4-(5-(hydroxymethyl)benzofuran-7-yl)picolinonitrile

Structural Information

Molecular Formula
C15H9FN2O2
SMILES
C1=CN=C(C(=C1C2=C3C(=CC(=C2)CO)C=CO3)F)C#N
InChI
InChI=1S/C15H9FN2O2/c16-14-11(1-3-18-13(14)7-17)12-6-9(8-19)5-10-2-4-20-15(10)12/h1-6,19H,8H2
InChIKey
CMRDKKMXUFBKDZ-UHFFFAOYSA-N
Compound name
3-fluoro-4-[5-(hydroxymethyl)-1-benzofuran-7-yl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

268.06482 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07210 159.1
[M+Na]+ 291.05404 172.9
[M-H]- 267.05754 162.7
[M+NH4]+ 286.09864 173.5
[M+K]+ 307.02798 166.2
[M+H-H2O]+ 251.06208 144.2
[M+HCOO]- 313.06302 177.0
[M+CH3COO]- 327.07867 170.4
[M+Na-2H]- 289.03949 163.7
[M]+ 268.06427 156.4
[M]- 268.06537 156.4
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