CID 167718400

3-ethynyl-5-methoxybenzaldehyde

Structural Information

Molecular Formula
C10H8O2
SMILES
COC1=CC(=CC(=C1)C#C)C=O
InChI
InChI=1S/C10H8O2/c1-3-8-4-9(7-11)6-10(5-8)12-2/h1,4-7H,2H3
InChIKey
ORLLUDIUUMFTGM-UHFFFAOYSA-N
Compound name
3-ethynyl-5-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.05243 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.059706 131.1
[M+Na]+ 183.041648 142.9
[M-H]- 159.045154 134.0
[M+NH4]+ 178.086253 150.2
[M+K]+ 199.015588 139.3
[M+H-H2O]+ 143.049690 120.0
[M+HCOO]- 205.050631 150.4
[M+CH3COO]- 219.066281 186.6
[M+Na-2H]- 181.027096 136.7
[M]+ 160.05188142 128.2
[M]- 160.05297858 128.2
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.