CID 2771645

4-ethynylbenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

964
Patents

130.04187 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.04915 125.7
[M+Na]+ 153.03109 139.4
[M+NH4]+ 148.07569 131.4
[M+K]+ 169.00503 129.4
[M-H]- 129.03459 120.2
[M+Na-2H]- 151.01654 130.7
[M]+ 130.04132 125.4
[M]- 130.04242 125.4
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