CID 11569

3-methoxybenzaldehyde

Structural Information

Molecular Formula
C8H8O2
SMILES
COC1=CC=CC(=C1)C=O
InChI
InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKey
WMPDAIZRQDCGFH-UHFFFAOYSA-N
Compound name
3-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

45
References

10842
Patents

136.05243 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.059706 123.3
[M+Na]+ 159.041648 132.4
[M-H]- 135.045154 127.6
[M+NH4]+ 154.086253 145.4
[M+K]+ 175.015588 131.3
[M+H-H2O]+ 119.049690 118.1
[M+HCOO]- 181.050631 149.0
[M+CH3COO]- 195.066281 172.6
[M+Na-2H]- 157.027096 131.6
[M]+ 136.05188142 125.5
[M]- 136.05297858 125.5
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