CID 46172894

Schembl2561914

Structural Information

Molecular Formula
C9H7NO
SMILES
C1=CC(=CC(=C1)C=O)CC#N
InChI
InChI=1S/C9H7NO/c10-5-4-8-2-1-3-9(6-8)7-11/h1-3,6-7H,4H2
InChIKey
BXYYEALGBJSZNM-UHFFFAOYSA-N
Compound name
2-(3-formylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

145.05276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 129.2
[M+Na]+ 168.04198 140.0
[M-H]- 144.04548 132.8
[M+NH4]+ 163.08658 148.7
[M+K]+ 184.01592 136.8
[M+H-H2O]+ 128.05002 117.4
[M+HCOO]- 190.05096 150.6
[M+CH3COO]- 204.06661 187.7
[M+Na-2H]- 166.02743 136.3
[M]+ 145.05221 125.2
[M]- 145.05331 125.2
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