CID 21298601

4-cyanophenylglyoxal hydrate

Structural Information

Molecular Formula
C9H5NO2
SMILES
C1=CC(=CC=C1C#N)C(=O)C=O
InChI
InChI=1S/C9H5NO2/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,6H
InChIKey
YFRPJYGYHJNAKA-UHFFFAOYSA-N
Compound name
4-oxaldehydoylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

159.03203 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.03931 132.8
[M+Na]+ 182.02125 143.5
[M-H]- 158.02475 136.5
[M+NH4]+ 177.06585 151.5
[M+K]+ 197.99519 140.7
[M+H-H2O]+ 142.02929 120.8
[M+HCOO]- 204.03023 153.6
[M+CH3COO]- 218.04588 189.5
[M+Na-2H]- 180.00670 138.6
[M]+ 159.03148 128.7
[M]- 159.03258 128.7
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