CID 95136

40527-42-2

Structural Information

Molecular Formula
C12H16O4
SMILES
CCOC(C1=CC2=C(C=C1)OCO2)OCC
InChI
InChI=1S/C12H16O4/c1-3-13-12(14-4-2)9-5-6-10-11(7-9)16-8-15-10/h5-7,12H,3-4,8H2,1-2H3
InChIKey
YDQLGNDCYHZHEE-UHFFFAOYSA-N
Compound name
5-(diethoxymethyl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

194
Patents

224.10486 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 148.7
[M+Na]+ 247.09408 155.8
[M-H]- 223.09758 154.2
[M+NH4]+ 242.13868 167.2
[M+K]+ 263.06802 157.1
[M+H-H2O]+ 207.10212 143.2
[M+HCOO]- 269.10306 169.5
[M+CH3COO]- 283.11871 188.3
[M+Na-2H]- 245.07953 154.9
[M]+ 224.10431 154.5
[M]- 224.10541 154.5
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