CID 10659

Apiole

Structural Information

Molecular Formula
C12H14O4
SMILES
COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
InChI
InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
InChIKey
QQRSPHJOOXUALR-UHFFFAOYSA-N
Compound name
4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

42
References

1434
Patents

222.0892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 146.1
[M+Na]+ 245.07842 158.6
[M+NH4]+ 240.12302 154.1
[M+K]+ 261.05236 155.0
[M-H]- 221.08192 150.0
[M+Na-2H]- 243.06387 149.3
[M]+ 222.08865 149.0
[M]- 222.08975 149.0
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