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

245
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

literature stripe

Patent stripe

patents stripe