CID 119081838

3-(2-ethynylphenyl)propanal

Structural Information

Molecular Formula
C11H10O
SMILES
C#CC1=CC=CC=C1CCC=O
InChI
InChI=1S/C11H10O/c1-2-10-6-3-4-7-11(10)8-5-9-12/h1,3-4,6-7,9H,5,8H2
InChIKey
VGEXPKLKVPPOLI-UHFFFAOYSA-N
Compound name
3-(2-ethynylphenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.07317 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.08045 133.5
[M+Na]+ 181.06239 144.2
[M-H]- 157.06589 135.9
[M+NH4]+ 176.10699 152.4
[M+K]+ 197.03633 139.6
[M+H-H2O]+ 141.07043 122.2
[M+HCOO]- 203.07137 152.2
[M+CH3COO]- 217.08702 186.5
[M+Na-2H]- 179.04784 139.1
[M]+ 158.07262 129.2
[M]- 158.07372 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

No patent data available for this compound.