CID 21232

3-(1-benzofuran-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C11H7NO2
SMILES
C1=CC=C2C(=C1)C=C(O2)C(=O)CC#N
InChI
InChI=1S/C11H7NO2/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2
InChIKey
GCABLKFGYPIVFC-UHFFFAOYSA-N
Compound name
3-(1-benzofuran-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1032
Patents

185.04768 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05496 140.7
[M+Na]+ 208.03690 153.0
[M-H]- 184.04040 145.3
[M+NH4]+ 203.08150 159.9
[M+K]+ 224.01084 149.0
[M+H-H2O]+ 168.04494 128.4
[M+HCOO]- 230.04588 161.5
[M+CH3COO]- 244.06153 193.1
[M+Na-2H]- 206.02235 147.4
[M]+ 185.04713 139.2
[M]- 185.04823 139.2
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

patents stripe