CID 22016

5780-07-4

Structural Information

Molecular Formula
C9H8O4
SMILES
COC1=CC(=CC2=C1OCO2)C=O
InChI
InChI=1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
InChIKey
LOFRBHZYZCIOJO-UHFFFAOYSA-N
Compound name
7-methoxy-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

334
Patents

180.04225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 131.7
[M+Na]+ 203.03147 141.7
[M-H]- 179.03497 138.2
[M+NH4]+ 198.07607 152.3
[M+K]+ 219.00541 142.7
[M+H-H2O]+ 163.03951 127.2
[M+HCOO]- 225.04045 154.8
[M+CH3COO]- 239.05610 178.8
[M+Na-2H]- 201.01692 140.3
[M]+ 180.04170 136.9
[M]- 180.04280 136.9
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