CID 2771644

3-ethynylbenzaldehyde

Structural Information

Molecular Formula
C9H6O
SMILES
C#CC1=CC=CC(=C1)C=O
InChI
InChI=1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
InChIKey
IGIUWNVGCVCNPV-UHFFFAOYSA-N
Compound name
3-ethynylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

274
Patents

130.04187 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.04915 125.4
[M+Na]+ 153.03109 136.8
[M-H]- 129.03459 128.1
[M+NH4]+ 148.07569 145.3
[M+K]+ 169.00503 132.8
[M+H-H2O]+ 113.03913 114.4
[M+HCOO]- 175.04007 144.7
[M+CH3COO]- 189.05572 181.1
[M+Na-2H]- 151.01654 132.0
[M]+ 130.04132 120.5
[M]- 130.04242 120.5
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

No patent data available for this compound.