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]+ 161.05971 131.1
[M+Na]+ 183.04165 142.9
[M-H]- 159.04515 134.0
[M+NH4]+ 178.08625 150.2
[M+K]+ 199.01559 139.3
[M+H-H2O]+ 143.04969 120.0
[M+HCOO]- 205.05063 150.4
[M+CH3COO]- 219.06628 186.6
[M+Na-2H]- 181.02710 136.7
[M]+ 160.05188 128.2
[M]- 160.05298 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.