CID 3021829

91471-08-8

Structural Information

Molecular Formula
C13H16O4
SMILES
COC1=C(C=CC(=C1)C=O)OC2CCCCO2
InChI
InChI=1S/C13H16O4/c1-15-12-8-10(9-14)5-6-11(12)17-13-4-2-3-7-16-13/h5-6,8-9,13H,2-4,7H2,1H3
InChIKey
LLTXNXRCBBBYKB-UHFFFAOYSA-N
Compound name
3-methoxy-4-(oxan-2-yloxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

236.10486 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 150.7
[M+Na]+ 259.09408 156.7
[M-H]- 235.09758 157.6
[M+NH4]+ 254.13868 166.8
[M+K]+ 275.06802 156.3
[M+H-H2O]+ 219.10212 143.3
[M+HCOO]- 281.10306 171.3
[M+CH3COO]- 295.11871 189.8
[M+Na-2H]- 257.07953 155.9
[M]+ 236.10431 151.6
[M]- 236.10541 151.6
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