CID 45083562

3-formyl-5-methylbenzonitrile

Structural Information

Molecular Formula
C9H7NO
SMILES
CC1=CC(=CC(=C1)C#N)C=O
InChI
InChI=1S/C9H7NO/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4,6H,1H3
InChIKey
ORNNFNSJJZSQCV-UHFFFAOYSA-N
Compound name
3-formyl-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

145.05276 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 129.5
[M+Na]+ 168.04198 142.7
[M+NH4]+ 163.08658 134.9
[M+K]+ 184.01592 133.0
[M-H]- 144.04548 124.6
[M+Na-2H]- 166.02743 134.4
[M]+ 145.05221 129.2
[M]- 145.05331 129.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe