CID 12873612

2-(4-formylphenyl)acetonitrile

Structural Information

Molecular Formula
C9H7NO
SMILES
C1=CC(=CC=C1CC#N)C=O
InChI
InChI=1S/C9H7NO/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,7H,5H2
InChIKey
QKHSRQNYMRFQHB-UHFFFAOYSA-N
Compound name
2-(4-formylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

145.05276 Da
Monoisotopic Mass

1.3
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