CID 3088257

4-(2-benzofuranylhydroxymethyl)benzonitrile

Structural Information

Molecular Formula
C16H11NO2
SMILES
C1=CC=C2C(=C1)C=C(O2)C(C3=CC=C(C=C3)C#N)O
InChI
InChI=1S/C16H11NO2/c17-10-11-5-7-12(8-6-11)16(18)15-9-13-3-1-2-4-14(13)19-15/h1-9,16,18H
InChIKey
MROLIVLEGPGQPG-UHFFFAOYSA-N
Compound name
4-[1-benzofuran-2-yl(hydroxy)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.07898 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.086256 161.5
[M+Na]+ 272.068198 173.6
[M-H]- 248.071704 167.3
[M+NH4]+ 267.112803 177.5
[M+K]+ 288.042138 166.9
[M+H-H2O]+ 232.076240 148.3
[M+HCOO]- 294.077181 180.4
[M+CH3COO]- 308.092831 172.9
[M+Na-2H]- 270.053646 166.3
[M]+ 249.07843142 158.4
[M]- 249.07952858 158.4
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

No patent data available for this compound.