CID 821218

5-cyanophthalide

Structural Information

Molecular Formula
C9H5NO2
SMILES
C1C2=C(C=CC(=C2)C#N)C(=O)O1
InChI
InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
InChIKey
XEEGWTLAFIZLSF-UHFFFAOYSA-N
Compound name
1-oxo-3H-2-benzofuran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

781
Patents

159.03203 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.03931 130.3
[M+Na]+ 182.02125 142.8
[M-H]- 158.02475 135.2
[M+NH4]+ 177.06585 150.7
[M+K]+ 197.99519 139.1
[M+H-H2O]+ 142.02929 118.8
[M+HCOO]- 204.03023 150.3
[M+CH3COO]- 218.04588 188.5
[M+Na-2H]- 180.00670 137.3
[M]+ 159.03148 126.7
[M]- 159.03258 126.7
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